2-hydroxy-3,3a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-6-one

C15H22O3 — CID 6453896

IUPAC2-hydroxy-3,3a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-6-one
SMILESC=C(C)C1CC2(C)C(C)C(O)C3OC3C2CC1=O
InChIInChI=1S/C15H22O3/c1-7(2)9-6-15(4)8(3)12(17)14-13(18-14)10(15)5-11(9)16/h8-10,12-14,17H,1,5-6H2,2-4H3
InChIKeyHZYJANRTRQEOLU-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.94
Rot. Bonds1

About 2-hydroxy-3,3a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-6-one

2-hydroxy-3,3a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-6-one (PubChem CID 6453896) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-hydroxy-3,3a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-6-one.

Molecular Properties

Compound Name2-hydroxy-3,3a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-6-one
PubChem CID6453896
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name2-hydroxy-3,3a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-6-one
SMILESC=C(C)C1CC2(C)C(C)C(O)C3OC3C2CC1=O
InChIInChI=1S/C15H22O3/c1-7(2)9-6-15(4)8(3)12(17)14-13(18-14)10(15)5-11(9)16/h8-10,12-14,17H,1,5-6H2,2-4H3
InChIKeyHZYJANRTRQEOLU-UHFFFAOYSA-N
XLogP1.94
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.94
H-Bond Donors ≤ 51
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 2-hydroxy-3,3a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-6-one?
The IUPAC name of 2-hydroxy-3,3a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-6-one (CID 6453896) is 2-hydroxy-3,3a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-6-one.
What is the SMILES notation for 2-hydroxy-3,3a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-6-one?
The canonical SMILES for 2-hydroxy-3,3a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-6-one is C=C(C)C1CC2(C)C(C)C(O)C3OC3C2CC1=O.
What is the InChIKey of 2-hydroxy-3,3a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-6-one?
The InChIKey is HZYJANRTRQEOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-7(2)9-6-15(4)8(3)12(17)14-13(18-14)10(15)5-11(9)16/h8-10,12-14,17H,1,5-6H2,2-4H3.
What are the key properties of 2-hydroxy-3,3a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-6-one?
2-hydroxy-3,3a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-6-one has a molecular weight of 250.34 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3,3a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-6-one is sourced from PubChem (CID 6453896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).