(1aS,4aR,8R,8aR)-4a,8-dimethyl-2-propan-2-yl-1a,4,5,6,7,8-hexahydronaphtho[1,8a-b]oxirene

C15H24O — CID 162997127

IUPAC(1aS,4aR,8R,8aR)-4a,8-dimethyl-2-propan-2-yl-1a,4,5,6,7,8-hexahydronaphtho[1,8a-b]oxirene
SMILESCC(C)C1=CC[C@@]2(C)CCC[C@@H](C)[C@@]23O[C@@H]13
InChIInChI=1S/C15H24O/c1-10(2)12-7-9-14(4)8-5-6-11(3)15(14)13(12)16-15/h7,10-11,13H,5-6,8-9H2,1-4H3/t11-,13+,14-,15+/m1/s1
InChIKeyGPSWCNUIGKDSHT-BEAPCOKYSA-N
MW220.36 g/mol
LogP3.94
Rot. Bonds1

About (1aS,4aR,8R,8aR)-4a,8-dimethyl-2-propan-2-yl-1a,4,5,6,7,8-hexahydronaphtho[1,8a-b]oxirene

(1aS,4aR,8R,8aR)-4a,8-dimethyl-2-propan-2-yl-1a,4,5,6,7,8-hexahydronaphtho[1,8a-b]oxirene (PubChem CID 162997127) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (1aS,4aR,8R,8aR)-4a,8-dimethyl-2-propan-2-yl-1a,4,5,6,7,8-hexahydronaphtho[1,8a-b]oxirene.

Molecular Properties

Compound Name(1aS,4aR,8R,8aR)-4a,8-dimethyl-2-propan-2-yl-1a,4,5,6,7,8-hexahydronaphtho[1,8a-b]oxirene
PubChem CID162997127
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(1aS,4aR,8R,8aR)-4a,8-dimethyl-2-propan-2-yl-1a,4,5,6,7,8-hexahydronaphtho[1,8a-b]oxirene
SMILESCC(C)C1=CC[C@@]2(C)CCC[C@@H](C)[C@@]23O[C@@H]13
InChIInChI=1S/C15H24O/c1-10(2)12-7-9-14(4)8-5-6-11(3)15(14)13(12)16-15/h7,10-11,13H,5-6,8-9H2,1-4H3/t11-,13+,14-,15+/m1/s1
InChIKeyGPSWCNUIGKDSHT-BEAPCOKYSA-N
XLogP3.94
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1aS,4aR,8R,8aR)-4a,8-dimethyl-2-propan-2-yl-1a,4,5,6,7,8-hexahydronaphtho[1,8a-b]oxirene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aS,4aR,8R,8aR)-4a,8-dimethyl-2-propan-2-yl-1a,4,5,6,7,8-hexahydronaphtho[1,8a-b]oxirene?
The IUPAC name of (1aS,4aR,8R,8aR)-4a,8-dimethyl-2-propan-2-yl-1a,4,5,6,7,8-hexahydronaphtho[1,8a-b]oxirene (CID 162997127) is (1aS,4aR,8R,8aR)-4a,8-dimethyl-2-propan-2-yl-1a,4,5,6,7,8-hexahydronaphtho[1,8a-b]oxirene.
What is the SMILES notation for (1aS,4aR,8R,8aR)-4a,8-dimethyl-2-propan-2-yl-1a,4,5,6,7,8-hexahydronaphtho[1,8a-b]oxirene?
The canonical SMILES for (1aS,4aR,8R,8aR)-4a,8-dimethyl-2-propan-2-yl-1a,4,5,6,7,8-hexahydronaphtho[1,8a-b]oxirene is CC(C)C1=CC[C@@]2(C)CCC[C@@H](C)[C@@]23O[C@@H]13.
What is the InChIKey of (1aS,4aR,8R,8aR)-4a,8-dimethyl-2-propan-2-yl-1a,4,5,6,7,8-hexahydronaphtho[1,8a-b]oxirene?
The InChIKey is GPSWCNUIGKDSHT-BEAPCOKYSA-N. The full InChI is InChI=1S/C15H24O/c1-10(2)12-7-9-14(4)8-5-6-11(3)15(14)13(12)16-15/h7,10-11,13H,5-6,8-9H2,1-4H3/t11-,13+,14-,15+/m1/s1.
What are the key properties of (1aS,4aR,8R,8aR)-4a,8-dimethyl-2-propan-2-yl-1a,4,5,6,7,8-hexahydronaphtho[1,8a-b]oxirene?
(1aS,4aR,8R,8aR)-4a,8-dimethyl-2-propan-2-yl-1a,4,5,6,7,8-hexahydronaphtho[1,8a-b]oxirene has a molecular weight of 220.36 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,4aR,8R,8aR)-4a,8-dimethyl-2-propan-2-yl-1a,4,5,6,7,8-hexahydronaphtho[1,8a-b]oxirene is sourced from PubChem (CID 162997127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).