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

C10H12O2 — CID 131107900

IUPAC(1aR,3aR,7bS)-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-/m0/s1
InChIKeyKWDJCLBTRFYZFA-QUNWWBBNSA-N
MW164.20 g/mol
LogP1.45
Rot. Bonds

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

(1aR,3aR,7bS)-2,3,3a,4,5,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-6-one (PubChem CID 131107900) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is (1aR,3aR,7bS)-2,3,3a,4,5,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-6-one.

Molecular Properties

Compound Name(1aR,3aR,7bS)-2,3,3a,4,5,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-6-one
PubChem CID131107900
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name(1aR,3aR,7bS)-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-/m0/s1
InChIKeyKWDJCLBTRFYZFA-QUNWWBBNSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (1aR,3aR,7bS)-2,3,3a,4,5,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-6-one?
The IUPAC name of (1aR,3aR,7bS)-2,3,3a,4,5,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-6-one (CID 131107900) is (1aR,3aR,7bS)-2,3,3a,4,5,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-6-one.
What is the SMILES notation for (1aR,3aR,7bS)-2,3,3a,4,5,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-6-one?
The canonical SMILES for (1aR,3aR,7bS)-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 (1aR,3aR,7bS)-2,3,3a,4,5,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-6-one?
The InChIKey is KWDJCLBTRFYZFA-QUNWWBBNSA-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-/m0/s1.
What are the key properties of (1aR,3aR,7bS)-2,3,3a,4,5,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-6-one?
(1aR,3aR,7bS)-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 (1aR,3aR,7bS)-2,3,3a,4,5,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-6-one is sourced from PubChem (CID 131107900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).