(3R,4S,6R)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol

C15H24O3 — CID 46192947

IUPAC(3R,4S,6R)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
SMILESCC(C)=CC[C@H]1O[C@]1(C)[C@H]1C[C@H](O)CC[C@]12CO2
InChIInChI=1S/C15H24O3/c1-10(2)4-5-13-14(3,18-13)12-8-11(16)6-7-15(12)9-17-15/h4,11-13,16H,5-9H2,1-3H3/t11-,12-,13-,14-,15+/m1/s1
InChIKeyGQZNLCVCDSSGRA-RYPNDVFKSA-N
MW252.35 g/mol
LogP2.43
Rot. Bonds3

About (3R,4S,6R)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol

(3R,4S,6R)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol (PubChem CID 46192947) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (3R,4S,6R)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol.

Molecular Properties

Compound Name(3R,4S,6R)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
PubChem CID46192947
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(3R,4S,6R)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
SMILESCC(C)=CC[C@H]1O[C@]1(C)[C@H]1C[C@H](O)CC[C@]12CO2
InChIInChI=1S/C15H24O3/c1-10(2)4-5-13-14(3,18-13)12-8-11(16)6-7-15(12)9-17-15/h4,11-13,16H,5-9H2,1-3H3/t11-,12-,13-,14-,15+/m1/s1
InChIKeyGQZNLCVCDSSGRA-RYPNDVFKSA-N
XLogP2.43
TPSA45.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
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,6R)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol?
The IUPAC name of (3R,4S,6R)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol (CID 46192947) is (3R,4S,6R)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol.
What is the SMILES notation for (3R,4S,6R)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol?
The canonical SMILES for (3R,4S,6R)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol is CC(C)=CC[C@H]1O[C@]1(C)[C@H]1C[C@H](O)CC[C@]12CO2.
What is the InChIKey of (3R,4S,6R)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol?
The InChIKey is GQZNLCVCDSSGRA-RYPNDVFKSA-N. The full InChI is InChI=1S/C15H24O3/c1-10(2)4-5-13-14(3,18-13)12-8-11(16)6-7-15(12)9-17-15/h4,11-13,16H,5-9H2,1-3H3/t11-,12-,13-,14-,15+/m1/s1.
What are the key properties of (3R,4S,6R)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol?
(3R,4S,6R)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol has a molecular weight of 252.35 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol is sourced from PubChem (CID 46192947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).