(3S,7R)-4-[(1S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptan-7-ol

C15H24O3 — CID 56842929

IUPAC(3S,7R)-4-[(1S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptan-7-ol
SMILESCC1(O)C=C[C@@](C)(C2(C)CC[C@@H](O)[C@@]23CO3)CC1
InChIInChI=1S/C15H24O3/c1-12(6-8-13(2,17)9-7-12)14(3)5-4-11(16)15(14)10-18-15/h6,8,11,16-17H,4-5,7,9-10H2,1-3H3/t11-,12-,13?,14?,15+/m1/s1
InChIKeyUNKZRHRAZRDEOM-RSFISVRASA-N
MW252.35 g/mol
LogP2.02
Rot. Bonds1

About (3S,7R)-4-[(1S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptan-7-ol

(3S,7R)-4-[(1S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptan-7-ol (PubChem CID 56842929) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (3S,7R)-4-[(1S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptan-7-ol.

Molecular Properties

Compound Name(3S,7R)-4-[(1S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptan-7-ol
PubChem CID56842929
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(3S,7R)-4-[(1S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptan-7-ol
SMILESCC1(O)C=C[C@@](C)(C2(C)CC[C@@H](O)[C@@]23CO3)CC1
InChIInChI=1S/C15H24O3/c1-12(6-8-13(2,17)9-7-12)14(3)5-4-11(16)15(14)10-18-15/h6,8,11,16-17H,4-5,7,9-10H2,1-3H3/t11-,12-,13?,14?,15+/m1/s1
InChIKeyUNKZRHRAZRDEOM-RSFISVRASA-N
XLogP2.02
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.02
H-Bond Donors ≤ 52
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 (3S,7R)-4-[(1S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptan-7-ol?
The IUPAC name of (3S,7R)-4-[(1S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptan-7-ol (CID 56842929) is (3S,7R)-4-[(1S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptan-7-ol.
What is the SMILES notation for (3S,7R)-4-[(1S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptan-7-ol?
The canonical SMILES for (3S,7R)-4-[(1S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptan-7-ol is CC1(O)C=C[C@@](C)(C2(C)CC[C@@H](O)[C@@]23CO3)CC1.
What is the InChIKey of (3S,7R)-4-[(1S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptan-7-ol?
The InChIKey is UNKZRHRAZRDEOM-RSFISVRASA-N. The full InChI is InChI=1S/C15H24O3/c1-12(6-8-13(2,17)9-7-12)14(3)5-4-11(16)15(14)10-18-15/h6,8,11,16-17H,4-5,7,9-10H2,1-3H3/t11-,12-,13?,14?,15+/m1/s1.
What are the key properties of (3S,7R)-4-[(1S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptan-7-ol?
(3S,7R)-4-[(1S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptan-7-ol has a molecular weight of 252.35 g/mol, XLogP of 2.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-4-[(1S)-4-hydroxy-1,4-dimethylcyclohex-2-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptan-7-ol is sourced from PubChem (CID 56842929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).