(1aR,3R,3aS,7bS)-7b-methyl-3-prop-1-en-2-yl-1a,2,3,3a,4,5-hexahydronaphtho[1,2-b]oxiren-6-one

C14H18O2 — CID 10036333

IUPAC(1aR,3R,3aS,7bS)-7b-methyl-3-prop-1-en-2-yl-1a,2,3,3a,4,5-hexahydronaphtho[1,2-b]oxiren-6-one
SMILESC=C(C)[C@@H]1C[C@H]2O[C@@]2(C)C2=CC(=O)CC[C@H]21
InChIInChI=1S/C14H18O2/c1-8(2)11-7-13-14(3,16-13)12-6-9(15)4-5-10(11)12/h6,10-11,13H,1,4-5,7H2,2-3H3/t10-,11-,13+,14-/m0/s1
InChIKeyQGMSPRQGSDEOLL-VTPLQMEGSA-N
MW218.30 g/mol
LogP2.65
Rot. Bonds1

About (1aR,3R,3aS,7bS)-7b-methyl-3-prop-1-en-2-yl-1a,2,3,3a,4,5-hexahydronaphtho[1,2-b]oxiren-6-one

(1aR,3R,3aS,7bS)-7b-methyl-3-prop-1-en-2-yl-1a,2,3,3a,4,5-hexahydronaphtho[1,2-b]oxiren-6-one (PubChem CID 10036333) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (1aR,3R,3aS,7bS)-7b-methyl-3-prop-1-en-2-yl-1a,2,3,3a,4,5-hexahydronaphtho[1,2-b]oxiren-6-one.

Molecular Properties

Compound Name(1aR,3R,3aS,7bS)-7b-methyl-3-prop-1-en-2-yl-1a,2,3,3a,4,5-hexahydronaphtho[1,2-b]oxiren-6-one
PubChem CID10036333
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(1aR,3R,3aS,7bS)-7b-methyl-3-prop-1-en-2-yl-1a,2,3,3a,4,5-hexahydronaphtho[1,2-b]oxiren-6-one
SMILESC=C(C)[C@@H]1C[C@H]2O[C@@]2(C)C2=CC(=O)CC[C@H]21
InChIInChI=1S/C14H18O2/c1-8(2)11-7-13-14(3,16-13)12-6-9(15)4-5-10(11)12/h6,10-11,13H,1,4-5,7H2,2-3H3/t10-,11-,13+,14-/m0/s1
InChIKeyQGMSPRQGSDEOLL-VTPLQMEGSA-N
XLogP2.65
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,3R,3aS,7bS)-7b-methyl-3-prop-1-en-2-yl-1a,2,3,3a,4,5-hexahydronaphtho[1,2-b]oxiren-6-one?
The IUPAC name of (1aR,3R,3aS,7bS)-7b-methyl-3-prop-1-en-2-yl-1a,2,3,3a,4,5-hexahydronaphtho[1,2-b]oxiren-6-one (CID 10036333) is (1aR,3R,3aS,7bS)-7b-methyl-3-prop-1-en-2-yl-1a,2,3,3a,4,5-hexahydronaphtho[1,2-b]oxiren-6-one.
What is the SMILES notation for (1aR,3R,3aS,7bS)-7b-methyl-3-prop-1-en-2-yl-1a,2,3,3a,4,5-hexahydronaphtho[1,2-b]oxiren-6-one?
The canonical SMILES for (1aR,3R,3aS,7bS)-7b-methyl-3-prop-1-en-2-yl-1a,2,3,3a,4,5-hexahydronaphtho[1,2-b]oxiren-6-one is C=C(C)[C@@H]1C[C@H]2O[C@@]2(C)C2=CC(=O)CC[C@H]21.
What is the InChIKey of (1aR,3R,3aS,7bS)-7b-methyl-3-prop-1-en-2-yl-1a,2,3,3a,4,5-hexahydronaphtho[1,2-b]oxiren-6-one?
The InChIKey is QGMSPRQGSDEOLL-VTPLQMEGSA-N. The full InChI is InChI=1S/C14H18O2/c1-8(2)11-7-13-14(3,16-13)12-6-9(15)4-5-10(11)12/h6,10-11,13H,1,4-5,7H2,2-3H3/t10-,11-,13+,14-/m0/s1.
What are the key properties of (1aR,3R,3aS,7bS)-7b-methyl-3-prop-1-en-2-yl-1a,2,3,3a,4,5-hexahydronaphtho[1,2-b]oxiren-6-one?
(1aR,3R,3aS,7bS)-7b-methyl-3-prop-1-en-2-yl-1a,2,3,3a,4,5-hexahydronaphtho[1,2-b]oxiren-6-one has a molecular weight of 218.30 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,3R,3aS,7bS)-7b-methyl-3-prop-1-en-2-yl-1a,2,3,3a,4,5-hexahydronaphtho[1,2-b]oxiren-6-one is sourced from PubChem (CID 10036333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).