(1aS,2R,2aS,4R,6aR,7S)-2,6a-dimethyl-4-propan-2-yl-1a,2a,3,4,5,6,7,7a-octahydronaphtho[2,3-b]oxirene-2,7-diol

C15H26O3 — CID 134975171

IUPAC(1aS,2R,2aS,4R,6aR,7S)-2,6a-dimethyl-4-propan-2-yl-1a,2a,3,4,5,6,7,7a-octahydronaphtho[2,3-b]oxirene-2,7-diol
SMILESCC(C)[C@@H]1CC[C@@]2(C)[C@H](O)C3O[C@@H]3[C@](C)(O)[C@H]2C1
InChIInChI=1S/C15H26O3/c1-8(2)9-5-6-14(3)10(7-9)15(4,17)13-11(18-13)12(14)16/h8-13,16-17H,5-7H2,1-4H3/t9-,10+,11?,12-,13+,14-,15-/m1/s1
InChIKeyNBECASGJNYLMBC-IXKDBZIPSA-N
MW254.37 g/mol
LogP1.96
Rot. Bonds1

About (1aS,2R,2aS,4R,6aR,7S)-2,6a-dimethyl-4-propan-2-yl-1a,2a,3,4,5,6,7,7a-octahydronaphtho[2,3-b]oxirene-2,7-diol

(1aS,2R,2aS,4R,6aR,7S)-2,6a-dimethyl-4-propan-2-yl-1a,2a,3,4,5,6,7,7a-octahydronaphtho[2,3-b]oxirene-2,7-diol (PubChem CID 134975171) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1aS,2R,2aS,4R,6aR,7S)-2,6a-dimethyl-4-propan-2-yl-1a,2a,3,4,5,6,7,7a-octahydronaphtho[2,3-b]oxirene-2,7-diol.

Molecular Properties

Compound Name(1aS,2R,2aS,4R,6aR,7S)-2,6a-dimethyl-4-propan-2-yl-1a,2a,3,4,5,6,7,7a-octahydronaphtho[2,3-b]oxirene-2,7-diol
PubChem CID134975171
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1aS,2R,2aS,4R,6aR,7S)-2,6a-dimethyl-4-propan-2-yl-1a,2a,3,4,5,6,7,7a-octahydronaphtho[2,3-b]oxirene-2,7-diol
SMILESCC(C)[C@@H]1CC[C@@]2(C)[C@H](O)C3O[C@@H]3[C@](C)(O)[C@H]2C1
InChIInChI=1S/C15H26O3/c1-8(2)9-5-6-14(3)10(7-9)15(4,17)13-11(18-13)12(14)16/h8-13,16-17H,5-7H2,1-4H3/t9-,10+,11?,12-,13+,14-,15-/m1/s1
InChIKeyNBECASGJNYLMBC-IXKDBZIPSA-N
XLogP1.96
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1aS,2R,2aS,4R,6aR,7S)-2,6a-dimethyl-4-propan-2-yl-1a,2a,3,4,5,6,7,7a-octahydronaphtho[2,3-b]oxirene-2,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aS,2R,2aS,4R,6aR,7S)-2,6a-dimethyl-4-propan-2-yl-1a,2a,3,4,5,6,7,7a-octahydronaphtho[2,3-b]oxirene-2,7-diol?
The IUPAC name of (1aS,2R,2aS,4R,6aR,7S)-2,6a-dimethyl-4-propan-2-yl-1a,2a,3,4,5,6,7,7a-octahydronaphtho[2,3-b]oxirene-2,7-diol (CID 134975171) is (1aS,2R,2aS,4R,6aR,7S)-2,6a-dimethyl-4-propan-2-yl-1a,2a,3,4,5,6,7,7a-octahydronaphtho[2,3-b]oxirene-2,7-diol.
What is the SMILES notation for (1aS,2R,2aS,4R,6aR,7S)-2,6a-dimethyl-4-propan-2-yl-1a,2a,3,4,5,6,7,7a-octahydronaphtho[2,3-b]oxirene-2,7-diol?
The canonical SMILES for (1aS,2R,2aS,4R,6aR,7S)-2,6a-dimethyl-4-propan-2-yl-1a,2a,3,4,5,6,7,7a-octahydronaphtho[2,3-b]oxirene-2,7-diol is CC(C)[C@@H]1CC[C@@]2(C)[C@H](O)C3O[C@@H]3[C@](C)(O)[C@H]2C1.
What is the InChIKey of (1aS,2R,2aS,4R,6aR,7S)-2,6a-dimethyl-4-propan-2-yl-1a,2a,3,4,5,6,7,7a-octahydronaphtho[2,3-b]oxirene-2,7-diol?
The InChIKey is NBECASGJNYLMBC-IXKDBZIPSA-N. The full InChI is InChI=1S/C15H26O3/c1-8(2)9-5-6-14(3)10(7-9)15(4,17)13-11(18-13)12(14)16/h8-13,16-17H,5-7H2,1-4H3/t9-,10+,11?,12-,13+,14-,15-/m1/s1.
What are the key properties of (1aS,2R,2aS,4R,6aR,7S)-2,6a-dimethyl-4-propan-2-yl-1a,2a,3,4,5,6,7,7a-octahydronaphtho[2,3-b]oxirene-2,7-diol?
(1aS,2R,2aS,4R,6aR,7S)-2,6a-dimethyl-4-propan-2-yl-1a,2a,3,4,5,6,7,7a-octahydronaphtho[2,3-b]oxirene-2,7-diol has a molecular weight of 254.37 g/mol, XLogP of 1.96, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,2R,2aS,4R,6aR,7S)-2,6a-dimethyl-4-propan-2-yl-1a,2a,3,4,5,6,7,7a-octahydronaphtho[2,3-b]oxirene-2,7-diol is sourced from PubChem (CID 134975171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).