(1aR,2S,7aR,7bS)-4,7a-dimethyl-2-prop-1-en-2-yl-2,3,5,6,7,7b-hexahydro-1aH-naphtho[1,2-b]oxirene

C15H22O — CID 101204921

IUPAC(1aR,2S,7aR,7bS)-4,7a-dimethyl-2-prop-1-en-2-yl-2,3,5,6,7,7b-hexahydro-1aH-naphtho[1,2-b]oxirene
SMILESC=C(C)[C@@H]1CC2=C(C)CCC[C@@]2(C)[C@@H]2O[C@@H]21
InChIInChI=1S/C15H22O/c1-9(2)11-8-12-10(3)6-5-7-15(12,4)14-13(11)16-14/h11,13-14H,1,5-8H2,2-4H3/t11-,13+,14+,15+/m0/s1
InChIKeyHPCVOEQSOLQFPZ-ZGKBOVNRSA-N
MW218.34 g/mol
LogP3.86
Rot. Bonds1

About (1aR,2S,7aR,7bS)-4,7a-dimethyl-2-prop-1-en-2-yl-2,3,5,6,7,7b-hexahydro-1aH-naphtho[1,2-b]oxirene

(1aR,2S,7aR,7bS)-4,7a-dimethyl-2-prop-1-en-2-yl-2,3,5,6,7,7b-hexahydro-1aH-naphtho[1,2-b]oxirene (PubChem CID 101204921) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (1aR,2S,7aR,7bS)-4,7a-dimethyl-2-prop-1-en-2-yl-2,3,5,6,7,7b-hexahydro-1aH-naphtho[1,2-b]oxirene.

Molecular Properties

Compound Name(1aR,2S,7aR,7bS)-4,7a-dimethyl-2-prop-1-en-2-yl-2,3,5,6,7,7b-hexahydro-1aH-naphtho[1,2-b]oxirene
PubChem CID101204921
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(1aR,2S,7aR,7bS)-4,7a-dimethyl-2-prop-1-en-2-yl-2,3,5,6,7,7b-hexahydro-1aH-naphtho[1,2-b]oxirene
SMILESC=C(C)[C@@H]1CC2=C(C)CCC[C@@]2(C)[C@@H]2O[C@@H]21
InChIInChI=1S/C15H22O/c1-9(2)11-8-12-10(3)6-5-7-15(12,4)14-13(11)16-14/h11,13-14H,1,5-8H2,2-4H3/t11-,13+,14+,15+/m0/s1
InChIKeyHPCVOEQSOLQFPZ-ZGKBOVNRSA-N
XLogP3.86
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.86
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 (1aR,2S,7aR,7bS)-4,7a-dimethyl-2-prop-1-en-2-yl-2,3,5,6,7,7b-hexahydro-1aH-naphtho[1,2-b]oxirene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aR,2S,7aR,7bS)-4,7a-dimethyl-2-prop-1-en-2-yl-2,3,5,6,7,7b-hexahydro-1aH-naphtho[1,2-b]oxirene?
The IUPAC name of (1aR,2S,7aR,7bS)-4,7a-dimethyl-2-prop-1-en-2-yl-2,3,5,6,7,7b-hexahydro-1aH-naphtho[1,2-b]oxirene (CID 101204921) is (1aR,2S,7aR,7bS)-4,7a-dimethyl-2-prop-1-en-2-yl-2,3,5,6,7,7b-hexahydro-1aH-naphtho[1,2-b]oxirene.
What is the SMILES notation for (1aR,2S,7aR,7bS)-4,7a-dimethyl-2-prop-1-en-2-yl-2,3,5,6,7,7b-hexahydro-1aH-naphtho[1,2-b]oxirene?
The canonical SMILES for (1aR,2S,7aR,7bS)-4,7a-dimethyl-2-prop-1-en-2-yl-2,3,5,6,7,7b-hexahydro-1aH-naphtho[1,2-b]oxirene is C=C(C)[C@@H]1CC2=C(C)CCC[C@@]2(C)[C@@H]2O[C@@H]21.
What is the InChIKey of (1aR,2S,7aR,7bS)-4,7a-dimethyl-2-prop-1-en-2-yl-2,3,5,6,7,7b-hexahydro-1aH-naphtho[1,2-b]oxirene?
The InChIKey is HPCVOEQSOLQFPZ-ZGKBOVNRSA-N. The full InChI is InChI=1S/C15H22O/c1-9(2)11-8-12-10(3)6-5-7-15(12,4)14-13(11)16-14/h11,13-14H,1,5-8H2,2-4H3/t11-,13+,14+,15+/m0/s1.
What are the key properties of (1aR,2S,7aR,7bS)-4,7a-dimethyl-2-prop-1-en-2-yl-2,3,5,6,7,7b-hexahydro-1aH-naphtho[1,2-b]oxirene?
(1aR,2S,7aR,7bS)-4,7a-dimethyl-2-prop-1-en-2-yl-2,3,5,6,7,7b-hexahydro-1aH-naphtho[1,2-b]oxirene has a molecular weight of 218.34 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,2S,7aR,7bS)-4,7a-dimethyl-2-prop-1-en-2-yl-2,3,5,6,7,7b-hexahydro-1aH-naphtho[1,2-b]oxirene is sourced from PubChem (CID 101204921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).