(3R,4S,5S)-4-[(3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-6-methylidene-1-oxaspiro[2.5]octane

C19H28O3 — CID 88931380

IUPAC(3R,4S,5S)-4-[(3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-6-methylidene-1-oxaspiro[2.5]octane
SMILESC=C1CC[C@]2(CO2)[C@@H](C2(C)O[C@@H]2CC=C2CCCC2)[C@@H]1OC
InChIInChI=1S/C19H28O3/c1-13-10-11-19(12-21-19)17(16(13)20-3)18(2)15(22-18)9-8-14-6-4-5-7-14/h8,15-17H,1,4-7,9-12H2,2-3H3/t15-,16-,17-,18?,19+/m1/s1
InChIKeyKKPHUBOELZRRIY-DARODMSRSA-N
MW304.43 g/mol
LogP3.78
Rot. Bonds4

About (3R,4S,5S)-4-[(3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-6-methylidene-1-oxaspiro[2.5]octane

(3R,4S,5S)-4-[(3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-6-methylidene-1-oxaspiro[2.5]octane (PubChem CID 88931380) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (3R,4S,5S)-4-[(3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-6-methylidene-1-oxaspiro[2.5]octane.

Molecular Properties

Compound Name(3R,4S,5S)-4-[(3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-6-methylidene-1-oxaspiro[2.5]octane
PubChem CID88931380
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(3R,4S,5S)-4-[(3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-6-methylidene-1-oxaspiro[2.5]octane
SMILESC=C1CC[C@]2(CO2)[C@@H](C2(C)O[C@@H]2CC=C2CCCC2)[C@@H]1OC
InChIInChI=1S/C19H28O3/c1-13-10-11-19(12-21-19)17(16(13)20-3)18(2)15(22-18)9-8-14-6-4-5-7-14/h8,15-17H,1,4-7,9-12H2,2-3H3/t15-,16-,17-,18?,19+/m1/s1
InChIKeyKKPHUBOELZRRIY-DARODMSRSA-N
XLogP3.78
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-4-[(3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-6-methylidene-1-oxaspiro[2.5]octane?
The IUPAC name of (3R,4S,5S)-4-[(3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-6-methylidene-1-oxaspiro[2.5]octane (CID 88931380) is (3R,4S,5S)-4-[(3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-6-methylidene-1-oxaspiro[2.5]octane.
What is the SMILES notation for (3R,4S,5S)-4-[(3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-6-methylidene-1-oxaspiro[2.5]octane?
The canonical SMILES for (3R,4S,5S)-4-[(3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-6-methylidene-1-oxaspiro[2.5]octane is C=C1CC[C@]2(CO2)[C@@H](C2(C)O[C@@H]2CC=C2CCCC2)[C@@H]1OC.
What is the InChIKey of (3R,4S,5S)-4-[(3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-6-methylidene-1-oxaspiro[2.5]octane?
The InChIKey is KKPHUBOELZRRIY-DARODMSRSA-N. The full InChI is InChI=1S/C19H28O3/c1-13-10-11-19(12-21-19)17(16(13)20-3)18(2)15(22-18)9-8-14-6-4-5-7-14/h8,15-17H,1,4-7,9-12H2,2-3H3/t15-,16-,17-,18?,19+/m1/s1.
What are the key properties of (3R,4S,5S)-4-[(3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-6-methylidene-1-oxaspiro[2.5]octane?
(3R,4S,5S)-4-[(3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-6-methylidene-1-oxaspiro[2.5]octane has a molecular weight of 304.43 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-4-[(3R)-3-(2-cyclopentylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-6-methylidene-1-oxaspiro[2.5]octane is sourced from PubChem (CID 88931380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).