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

C17H30O4 — CID 12073474

IUPAC(3R,4S,5S,6R,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
SMILESCO[C@@H]1[C@H](O)[C@H](C)C[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CCC(C)C
InChIInChI=1S/C17H30O4/c1-10(2)6-7-12-16(4,21-12)15-14(19-5)13(18)11(3)8-17(15)9-20-17/h10-15,18H,6-9H2,1-5H3/t11-,12-,13-,14-,15-,16+,17+/m1/s1
InChIKeyCLSWTHUVAAUPHC-NOCMYWHHSA-N
MW298.42 g/mol
LogP2.38
Rot. Bonds5

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

(3R,4S,5S,6R,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol (PubChem CID 12073474) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is (3R,4S,5S,6R,7R)-5-methoxy-7-methyl-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)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
PubChem CID12073474
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name(3R,4S,5S,6R,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
SMILESCO[C@@H]1[C@H](O)[C@H](C)C[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CCC(C)C
InChIInChI=1S/C17H30O4/c1-10(2)6-7-12-16(4,21-12)15-14(19-5)13(18)11(3)8-17(15)9-20-17/h10-15,18H,6-9H2,1-5H3/t11-,12-,13-,14-,15-,16+,17+/m1/s1
InChIKeyCLSWTHUVAAUPHC-NOCMYWHHSA-N
XLogP2.38
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 52.38
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)-5-methoxy-7-methyl-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)-5-methoxy-7-methyl-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)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol (CID 12073474) is (3R,4S,5S,6R,7R)-5-methoxy-7-methyl-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)-5-methoxy-7-methyl-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)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol is CO[C@@H]1[C@H](O)[C@H](C)C[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CCC(C)C.
What is the InChIKey of (3R,4S,5S,6R,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol?
The InChIKey is CLSWTHUVAAUPHC-NOCMYWHHSA-N. The full InChI is InChI=1S/C17H30O4/c1-10(2)6-7-12-16(4,21-12)15-14(19-5)13(18)11(3)8-17(15)9-20-17/h10-15,18H,6-9H2,1-5H3/t11-,12-,13-,14-,15-,16+,17+/m1/s1.
What are the key properties of (3R,4S,5S,6R,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol?
(3R,4S,5S,6R,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol has a molecular weight of 298.42 g/mol, XLogP of 2.38, 5 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)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol is sourced from PubChem (CID 12073474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).