(1aS,3aS,7bR)-2,3,3a,4,5,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-6-one

C10H12O2 — CID 25104874

IUPAC(1aS,3aS,7bR)-2,3,3a,4,5,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-6-one
SMILESO=C1C=C2[C@H](CC1)CC[C@@H]1O[C@H]21
InChIInChI=1S/C10H12O2/c11-7-3-1-6-2-4-9-10(12-9)8(6)5-7/h5-6,9-10H,1-4H2/t6-,9+,10-/m1/s1
InChIKeyKWDJCLBTRFYZFA-WHFVKQHSSA-N
MW164.20 g/mol
LogP1.45
Rot. Bonds

About (1aS,3aS,7bR)-2,3,3a,4,5,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-6-one

(1aS,3aS,7bR)-2,3,3a,4,5,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-6-one (PubChem CID 25104874) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is (1aS,3aS,7bR)-2,3,3a,4,5,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-6-one.

Molecular Properties

Compound Name(1aS,3aS,7bR)-2,3,3a,4,5,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-6-one
PubChem CID25104874
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name(1aS,3aS,7bR)-2,3,3a,4,5,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-6-one
SMILESO=C1C=C2[C@H](CC1)CC[C@@H]1O[C@H]21
InChIInChI=1S/C10H12O2/c11-7-3-1-6-2-4-9-10(12-9)8(6)5-7/h5-6,9-10H,1-4H2/t6-,9+,10-/m1/s1
InChIKeyKWDJCLBTRFYZFA-WHFVKQHSSA-N
XLogP1.45
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1aS,3aS,7bR)-2,3,3a,4,5,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-6-one with MolForge

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Related Compounds

3-(2-Prop-1-en-2-yl-1-oxaspiro[2.5]octan-5-yl)cyclohex-2-en-1-one
CID 134853655
9-Isopropyl-6-methyl-9,10-epoxybicyclo[4.4.0]dec-1-en-3-one
CID 613203
(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
8-methoxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
CID 12958081
[(1R,4aR)-7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl] acetate
CID 15895157
[(1S,4aR)-7-oxo-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl] acetate
CID 15895158
2,3,3a,4,5,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-6-one
CID 130031758
(1aR,3aS,7bS)-1a,3,3a,4,5,7b-Hexahydronaphth[1,2-b]oxiren-6(2H)-one
CID 130804975
(1aR,3aR,7bS)-2,3,3a,4,5,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-6-one
CID 131107900

Frequently Asked Questions

What is the IUPAC name of (1aS,3aS,7bR)-2,3,3a,4,5,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-6-one?
The IUPAC name of (1aS,3aS,7bR)-2,3,3a,4,5,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-6-one (CID 25104874) is (1aS,3aS,7bR)-2,3,3a,4,5,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-6-one.
What is the SMILES notation for (1aS,3aS,7bR)-2,3,3a,4,5,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-6-one?
The canonical SMILES for (1aS,3aS,7bR)-2,3,3a,4,5,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-6-one is O=C1C=C2[C@H](CC1)CC[C@@H]1O[C@H]21.
What is the InChIKey of (1aS,3aS,7bR)-2,3,3a,4,5,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-6-one?
The InChIKey is KWDJCLBTRFYZFA-WHFVKQHSSA-N. The full InChI is InChI=1S/C10H12O2/c11-7-3-1-6-2-4-9-10(12-9)8(6)5-7/h5-6,9-10H,1-4H2/t6-,9+,10-/m1/s1.
What are the key properties of (1aS,3aS,7bR)-2,3,3a,4,5,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-6-one?
(1aS,3aS,7bR)-2,3,3a,4,5,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-6-one has a molecular weight of 164.20 g/mol, XLogP of 1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,3aS,7bR)-2,3,3a,4,5,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-6-one is sourced from PubChem (CID 25104874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).