(3R,4S,5S,6R)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol;(3R,4S,5S)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,6R)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]oct-7-en-6-ol;(3R,4S,5S)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]oct-7-en-6-one

C72H104O16 — CID 160780624

IUPAC(3R,4S,5S,6R)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol;(3R,4S,5S)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,6R)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]oct-7-en-6-ol;(3R,4S,5S)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]oct-7-en-6-one
SMILESCO[C@@H]1C(=O)C=C[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C1CCCC1.CO[C@@H]1C(=O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C1CCCC1.CO[C@@H]1[C@H](O)C=C[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C1CCCC1.CO[C@@H]1[C@H](O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C1CCCC1
InChIInChI=1S/C18H28O4.2C18H26O4.C18H24O4/c4*1-17(14(22-17)8-7-12-5-3-4-6-12)16-15(20-2)13(19)9-10-18(16)11-21-18/h7,13-16,19H,3-6,8-11H2,1-2H3;7,14-16H,3-6,8-11H2,1-2H3;7,9-10,13-16,19H,3-6,8,11H2,1-2H3;7,9-10,14-16H,3-6,8,11H2,1-2H3/t13-,14-,15-,16-,17+,18+;14-,15-,16-,17+,18+;13-,14-,15-,16-,17+,18+;14-,15-,16-,17+,18+/m1111/s1
InChIKeySANJBPSWPQEZOH-SYGZTLTFSA-N
MW1225.61 g/mol
LogP10.33
Rot. Bonds16

About (3R,4S,5S,6R)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol;(3R,4S,5S)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,6R)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]oct-7-en-6-ol;(3R,4S,5S)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]oct-7-en-6-one

(3R,4S,5S,6R)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol;(3R,4S,5S)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,6R)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]oct-7-en-6-ol;(3R,4S,5S)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]oct-7-en-6-one (PubChem CID 160780624) has the molecular formula C72H104O16 and a molecular weight of 1225.61 g/mol. Its IUPAC name is (3R,4S,5S,6R)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol;(3R,4S,5S)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,6R)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]oct-7-en-6-ol;(3R,4S,5S)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]oct-7-en-6-one.

Molecular Properties

Compound Name(3R,4S,5S,6R)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol;(3R,4S,5S)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,6R)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]oct-7-en-6-ol;(3R,4S,5S)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]oct-7-en-6-one
PubChem CID160780624
Molecular FormulaC72H104O16
Molecular Weight1225.61 g/mol
Exact Mass1224.73
IUPAC Name(3R,4S,5S,6R)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol;(3R,4S,5S)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,6R)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]oct-7-en-6-ol;(3R,4S,5S)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]oct-7-en-6-one
SMILESCO[C@@H]1C(=O)C=C[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C1CCCC1.CO[C@@H]1C(=O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C1CCCC1.CO[C@@H]1[C@H](O)C=C[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C1CCCC1.CO[C@@H]1[C@H](O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C1CCCC1
InChIInChI=1S/C18H28O4.2C18H26O4.C18H24O4/c4*1-17(14(22-17)8-7-12-5-3-4-6-12)16-15(20-2)13(19)9-10-18(16)11-21-18/h7,13-16,19H,3-6,8-11H2,1-2H3;7,14-16H,3-6,8-11H2,1-2H3;7,9-10,13-16,19H,3-6,8,11H2,1-2H3;7,9-10,14-16H,3-6,8,11H2,1-2H3/t13-,14-,15-,16-,17+,18+;14-,15-,16-,17+,18+;13-,14-,15-,16-,17+,18+;14-,15-,16-,17+,18+/m1111/s1
InChIKeySANJBPSWPQEZOH-SYGZTLTFSA-N
XLogP10.33
TPSA211.76 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001225.61
LogP ≤ 510.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3R,4S,5S,6R)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol;(3R,4S,5S)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,6R)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]oct-7-en-6-ol;(3R,4S,5S)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]oct-7-en-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol;(3R,4S,5S)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,6R)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]oct-7-en-6-ol;(3R,4S,5S)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]oct-7-en-6-one?
The IUPAC name of (3R,4S,5S,6R)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol;(3R,4S,5S)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,6R)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]oct-7-en-6-ol;(3R,4S,5S)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]oct-7-en-6-one (CID 160780624) is (3R,4S,5S,6R)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol;(3R,4S,5S)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,6R)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]oct-7-en-6-ol;(3R,4S,5S)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]oct-7-en-6-one.
What is the SMILES notation for (3R,4S,5S,6R)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol;(3R,4S,5S)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,6R)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]oct-7-en-6-ol;(3R,4S,5S)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]oct-7-en-6-one?
The canonical SMILES for (3R,4S,5S,6R)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol;(3R,4S,5S)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,6R)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]oct-7-en-6-ol;(3R,4S,5S)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]oct-7-en-6-one is CO[C@@H]1C(=O)C=C[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C1CCCC1.CO[C@@H]1C(=O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C1CCCC1.CO[C@@H]1[C@H](O)C=C[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C1CCCC1.CO[C@@H]1[C@H](O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C1CCCC1.
What is the InChIKey of (3R,4S,5S,6R)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol;(3R,4S,5S)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,6R)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]oct-7-en-6-ol;(3R,4S,5S)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]oct-7-en-6-one?
The InChIKey is SANJBPSWPQEZOH-SYGZTLTFSA-N. The full InChI is InChI=1S/C18H28O4.2C18H26O4.C18H24O4/c4*1-17(14(22-17)8-7-12-5-3-4-6-12)16-15(20-2)13(19)9-10-18(16)11-21-18/h7,13-16,19H,3-6,8-11H2,1-2H3;7,14-16H,3-6,8-11H2,1-2H3;7,9-10,13-16,19H,3-6,8,11H2,1-2H3;7,9-10,14-16H,3-6,8,11H2,1-2H3/t13-,14-,15-,16-,17+,18+;14-,15-,16-,17+,18+;13-,14-,15-,16-,17+,18+;14-,15-,16-,17+,18+/m1111/s1.
What are the key properties of (3R,4S,5S,6R)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol;(3R,4S,5S)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,6R)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]oct-7-en-6-ol;(3R,4S,5S)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]oct-7-en-6-one?
(3R,4S,5S,6R)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol;(3R,4S,5S)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,6R)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]oct-7-en-6-ol;(3R,4S,5S)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]oct-7-en-6-one has a molecular weight of 1225.61 g/mol, XLogP of 10.33, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol;(3R,4S,5S)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,6R)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]oct-7-en-6-ol;(3R,4S,5S)-4-[(2R,3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]oct-7-en-6-one is sourced from PubChem (CID 160780624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).