(3R,4S,5S,6R,7R)-7-ethyl-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol

C18H32O4 — CID 12073475

IUPAC(3R,4S,5S,6R,7R)-7-ethyl-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
SMILESCC[C@@H]1C[C@]2(CO2)[C@@H]([C@@]2(C)O[C@@H]2CCC(C)C)[C@H](OC)[C@@H]1O
InChIInChI=1S/C18H32O4/c1-6-12-9-18(10-21-18)16(15(20-5)14(12)19)17(4)13(22-17)8-7-11(2)3/h11-16,19H,6-10H2,1-5H3/t12-,13-,14-,15-,16-,17+,18+/m1/s1
InChIKeyARXRZDJRTIKNGT-NYLIRDPKSA-N
MW312.45 g/mol
LogP2.77
Rot. Bonds6

About (3R,4S,5S,6R,7R)-7-ethyl-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol

(3R,4S,5S,6R,7R)-7-ethyl-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol (PubChem CID 12073475) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is (3R,4S,5S,6R,7R)-7-ethyl-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol.

Molecular Properties

Compound Name(3R,4S,5S,6R,7R)-7-ethyl-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
PubChem CID12073475
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name(3R,4S,5S,6R,7R)-7-ethyl-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
SMILESCC[C@@H]1C[C@]2(CO2)[C@@H]([C@@]2(C)O[C@@H]2CCC(C)C)[C@H](OC)[C@@H]1O
InChIInChI=1S/C18H32O4/c1-6-12-9-18(10-21-18)16(15(20-5)14(12)19)17(4)13(22-17)8-7-11(2)3/h11-16,19H,6-10H2,1-5H3/t12-,13-,14-,15-,16-,17+,18+/m1/s1
InChIKeyARXRZDJRTIKNGT-NYLIRDPKSA-N
XLogP2.77
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,4S,5S,6R,7R)-7-ethyl-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,7R)-7-ethyl-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol?
The IUPAC name of (3R,4S,5S,6R,7R)-7-ethyl-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol (CID 12073475) is (3R,4S,5S,6R,7R)-7-ethyl-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol.
What is the SMILES notation for (3R,4S,5S,6R,7R)-7-ethyl-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol?
The canonical SMILES for (3R,4S,5S,6R,7R)-7-ethyl-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol is CC[C@@H]1C[C@]2(CO2)[C@@H]([C@@]2(C)O[C@@H]2CCC(C)C)[C@H](OC)[C@@H]1O.
What is the InChIKey of (3R,4S,5S,6R,7R)-7-ethyl-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol?
The InChIKey is ARXRZDJRTIKNGT-NYLIRDPKSA-N. The full InChI is InChI=1S/C18H32O4/c1-6-12-9-18(10-21-18)16(15(20-5)14(12)19)17(4)13(22-17)8-7-11(2)3/h11-16,19H,6-10H2,1-5H3/t12-,13-,14-,15-,16-,17+,18+/m1/s1.
What are the key properties of (3R,4S,5S,6R,7R)-7-ethyl-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol?
(3R,4S,5S,6R,7R)-7-ethyl-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol has a molecular weight of 312.45 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R,7R)-7-ethyl-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol is sourced from PubChem (CID 12073475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).