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

C15H20O3 — CID 101316756

IUPAC(1aR,2R,3R,3aR,5S,7bS)-2-hydroxy-3,3a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,7b-hexahydronaphtho[1,2-b]oxiren-6-one
SMILESC=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@@H]1O[C@@H]1[C@H](O)[C@@H]2C
InChIInChI=1S/C15H20O3/c1-7(2)9-6-15(4)8(3)12(17)14-13(18-14)10(15)5-11(9)16/h5,8-9,12-14,17H,1,6H2,2-4H3/t8-,9-,12+,13-,14+,15+/m0/s1
InChIKeyOXZGFGFICRZIFY-DURCKFPESA-N
MW248.32 g/mol
LogP1.86
Rot. Bonds1

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

(1aR,2R,3R,3aR,5S,7bS)-2-hydroxy-3,3a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,7b-hexahydronaphtho[1,2-b]oxiren-6-one (PubChem CID 101316756) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1aR,2R,3R,3aR,5S,7bS)-2-hydroxy-3,3a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,7b-hexahydronaphtho[1,2-b]oxiren-6-one.

Molecular Properties

Compound Name(1aR,2R,3R,3aR,5S,7bS)-2-hydroxy-3,3a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,7b-hexahydronaphtho[1,2-b]oxiren-6-one
PubChem CID101316756
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1aR,2R,3R,3aR,5S,7bS)-2-hydroxy-3,3a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,7b-hexahydronaphtho[1,2-b]oxiren-6-one
SMILESC=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@@H]1O[C@@H]1[C@H](O)[C@@H]2C
InChIInChI=1S/C15H20O3/c1-7(2)9-6-15(4)8(3)12(17)14-13(18-14)10(15)5-11(9)16/h5,8-9,12-14,17H,1,6H2,2-4H3/t8-,9-,12+,13-,14+,15+/m0/s1
InChIKeyOXZGFGFICRZIFY-DURCKFPESA-N
XLogP1.86
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.86
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'}

Analyze (1aR,2R,3R,3aR,5S,7bS)-2-hydroxy-3,3a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,7b-hexahydronaphtho[1,2-b]oxiren-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aR,2R,3R,3aR,5S,7bS)-2-hydroxy-3,3a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,7b-hexahydronaphtho[1,2-b]oxiren-6-one?
The IUPAC name of (1aR,2R,3R,3aR,5S,7bS)-2-hydroxy-3,3a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,7b-hexahydronaphtho[1,2-b]oxiren-6-one (CID 101316756) is (1aR,2R,3R,3aR,5S,7bS)-2-hydroxy-3,3a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,7b-hexahydronaphtho[1,2-b]oxiren-6-one.
What is the SMILES notation for (1aR,2R,3R,3aR,5S,7bS)-2-hydroxy-3,3a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,7b-hexahydronaphtho[1,2-b]oxiren-6-one?
The canonical SMILES for (1aR,2R,3R,3aR,5S,7bS)-2-hydroxy-3,3a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,7b-hexahydronaphtho[1,2-b]oxiren-6-one is C=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@@H]1O[C@@H]1[C@H](O)[C@@H]2C.
What is the InChIKey of (1aR,2R,3R,3aR,5S,7bS)-2-hydroxy-3,3a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,7b-hexahydronaphtho[1,2-b]oxiren-6-one?
The InChIKey is OXZGFGFICRZIFY-DURCKFPESA-N. The full InChI is InChI=1S/C15H20O3/c1-7(2)9-6-15(4)8(3)12(17)14-13(18-14)10(15)5-11(9)16/h5,8-9,12-14,17H,1,6H2,2-4H3/t8-,9-,12+,13-,14+,15+/m0/s1.
What are the key properties of (1aR,2R,3R,3aR,5S,7bS)-2-hydroxy-3,3a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,7b-hexahydronaphtho[1,2-b]oxiren-6-one?
(1aR,2R,3R,3aR,5S,7bS)-2-hydroxy-3,3a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,7b-hexahydronaphtho[1,2-b]oxiren-6-one has a molecular weight of 248.32 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,2R,3R,3aR,5S,7bS)-2-hydroxy-3,3a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,7b-hexahydronaphtho[1,2-b]oxiren-6-one is sourced from PubChem (CID 101316756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).