(1aR,2S,3aS,7S,7aR,7bS)-1a-(1-hydroxypropan-2-yl)-7,7a-dimethyl-2,3,3a,6,7,7b-hexahydronaphtho[1,2-b]oxiren-2-ol

C15H24O3 — CID 11230507

IUPAC(1aR,2S,3aS,7S,7aR,7bS)-1a-(1-hydroxypropan-2-yl)-7,7a-dimethyl-2,3,3a,6,7,7b-hexahydronaphtho[1,2-b]oxiren-2-ol
SMILESCC(CO)[C@]12O[C@H]1[C@@]1(C)[C@H](C=CC[C@@H]1C)C[C@@H]2O
InChIInChI=1S/C15H24O3/c1-9-5-4-6-11-7-12(17)15(10(2)8-16)13(18-15)14(9,11)3/h4,6,9-13,16-17H,5,7-8H2,1-3H3/t9-,10?,11+,12-,13-,14+,15+/m0/s1
InChIKeyZCWZEOHAWDEBFN-QATVBQIBSA-N
MW252.35 g/mol
LogP1.74
Rot. Bonds2

About (1aR,2S,3aS,7S,7aR,7bS)-1a-(1-hydroxypropan-2-yl)-7,7a-dimethyl-2,3,3a,6,7,7b-hexahydronaphtho[1,2-b]oxiren-2-ol

(1aR,2S,3aS,7S,7aR,7bS)-1a-(1-hydroxypropan-2-yl)-7,7a-dimethyl-2,3,3a,6,7,7b-hexahydronaphtho[1,2-b]oxiren-2-ol (PubChem CID 11230507) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1aR,2S,3aS,7S,7aR,7bS)-1a-(1-hydroxypropan-2-yl)-7,7a-dimethyl-2,3,3a,6,7,7b-hexahydronaphtho[1,2-b]oxiren-2-ol.

Molecular Properties

Compound Name(1aR,2S,3aS,7S,7aR,7bS)-1a-(1-hydroxypropan-2-yl)-7,7a-dimethyl-2,3,3a,6,7,7b-hexahydronaphtho[1,2-b]oxiren-2-ol
PubChem CID11230507
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1aR,2S,3aS,7S,7aR,7bS)-1a-(1-hydroxypropan-2-yl)-7,7a-dimethyl-2,3,3a,6,7,7b-hexahydronaphtho[1,2-b]oxiren-2-ol
SMILESCC(CO)[C@]12O[C@H]1[C@@]1(C)[C@H](C=CC[C@@H]1C)C[C@@H]2O
InChIInChI=1S/C15H24O3/c1-9-5-4-6-11-7-12(17)15(10(2)8-16)13(18-15)14(9,11)3/h4,6,9-13,16-17H,5,7-8H2,1-3H3/t9-,10?,11+,12-,13-,14+,15+/m0/s1
InChIKeyZCWZEOHAWDEBFN-QATVBQIBSA-N
XLogP1.74
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 51.74
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 (1aR,2S,3aS,7S,7aR,7bS)-1a-(1-hydroxypropan-2-yl)-7,7a-dimethyl-2,3,3a,6,7,7b-hexahydronaphtho[1,2-b]oxiren-2-ol?
The IUPAC name of (1aR,2S,3aS,7S,7aR,7bS)-1a-(1-hydroxypropan-2-yl)-7,7a-dimethyl-2,3,3a,6,7,7b-hexahydronaphtho[1,2-b]oxiren-2-ol (CID 11230507) is (1aR,2S,3aS,7S,7aR,7bS)-1a-(1-hydroxypropan-2-yl)-7,7a-dimethyl-2,3,3a,6,7,7b-hexahydronaphtho[1,2-b]oxiren-2-ol.
What is the SMILES notation for (1aR,2S,3aS,7S,7aR,7bS)-1a-(1-hydroxypropan-2-yl)-7,7a-dimethyl-2,3,3a,6,7,7b-hexahydronaphtho[1,2-b]oxiren-2-ol?
The canonical SMILES for (1aR,2S,3aS,7S,7aR,7bS)-1a-(1-hydroxypropan-2-yl)-7,7a-dimethyl-2,3,3a,6,7,7b-hexahydronaphtho[1,2-b]oxiren-2-ol is CC(CO)[C@]12O[C@H]1[C@@]1(C)[C@H](C=CC[C@@H]1C)C[C@@H]2O.
What is the InChIKey of (1aR,2S,3aS,7S,7aR,7bS)-1a-(1-hydroxypropan-2-yl)-7,7a-dimethyl-2,3,3a,6,7,7b-hexahydronaphtho[1,2-b]oxiren-2-ol?
The InChIKey is ZCWZEOHAWDEBFN-QATVBQIBSA-N. The full InChI is InChI=1S/C15H24O3/c1-9-5-4-6-11-7-12(17)15(10(2)8-16)13(18-15)14(9,11)3/h4,6,9-13,16-17H,5,7-8H2,1-3H3/t9-,10?,11+,12-,13-,14+,15+/m0/s1.
What are the key properties of (1aR,2S,3aS,7S,7aR,7bS)-1a-(1-hydroxypropan-2-yl)-7,7a-dimethyl-2,3,3a,6,7,7b-hexahydronaphtho[1,2-b]oxiren-2-ol?
(1aR,2S,3aS,7S,7aR,7bS)-1a-(1-hydroxypropan-2-yl)-7,7a-dimethyl-2,3,3a,6,7,7b-hexahydronaphtho[1,2-b]oxiren-2-ol has a molecular weight of 252.35 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,2S,3aS,7S,7aR,7bS)-1a-(1-hydroxypropan-2-yl)-7,7a-dimethyl-2,3,3a,6,7,7b-hexahydronaphtho[1,2-b]oxiren-2-ol is sourced from PubChem (CID 11230507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).