(2aS,5aS,9aR)-3,4,5,5a,6,7,8,9-octahydro-2aH-naphtho[8a,1-b]oxet-2-one

C11H16O2 — CID 101413436

IUPAC(2aS,5aS,9aR)-3,4,5,5a,6,7,8,9-octahydro-2aH-naphtho[8a,1-b]oxet-2-one
SMILESO=C1O[C@]23CCCC[C@H]2CCC[C@H]13
InChIInChI=1S/C11H16O2/c12-10-9-6-3-5-8-4-1-2-7-11(8,9)13-10/h8-9H,1-7H2/t8-,9+,11+/m0/s1
InChIKeyVLNAGUYZUNOQDZ-IQJOONFLSA-N
MW180.25 g/mol
LogP2.27
Rot. Bonds

About (2aS,5aS,9aR)-3,4,5,5a,6,7,8,9-octahydro-2aH-naphtho[8a,1-b]oxet-2-one

(2aS,5aS,9aR)-3,4,5,5a,6,7,8,9-octahydro-2aH-naphtho[8a,1-b]oxet-2-one (PubChem CID 101413436) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (2aS,5aS,9aR)-3,4,5,5a,6,7,8,9-octahydro-2aH-naphtho[8a,1-b]oxet-2-one.

Molecular Properties

Compound Name(2aS,5aS,9aR)-3,4,5,5a,6,7,8,9-octahydro-2aH-naphtho[8a,1-b]oxet-2-one
PubChem CID101413436
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(2aS,5aS,9aR)-3,4,5,5a,6,7,8,9-octahydro-2aH-naphtho[8a,1-b]oxet-2-one
SMILESO=C1O[C@]23CCCC[C@H]2CCC[C@H]13
InChIInChI=1S/C11H16O2/c12-10-9-6-3-5-8-4-1-2-7-11(8,9)13-10/h8-9H,1-7H2/t8-,9+,11+/m0/s1
InChIKeyVLNAGUYZUNOQDZ-IQJOONFLSA-N
XLogP2.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2aS,5aS,9aR)-3,4,5,5a,6,7,8,9-octahydro-2aH-naphtho[8a,1-b]oxet-2-one?
The IUPAC name of (2aS,5aS,9aR)-3,4,5,5a,6,7,8,9-octahydro-2aH-naphtho[8a,1-b]oxet-2-one (CID 101413436) is (2aS,5aS,9aR)-3,4,5,5a,6,7,8,9-octahydro-2aH-naphtho[8a,1-b]oxet-2-one.
What is the SMILES notation for (2aS,5aS,9aR)-3,4,5,5a,6,7,8,9-octahydro-2aH-naphtho[8a,1-b]oxet-2-one?
The canonical SMILES for (2aS,5aS,9aR)-3,4,5,5a,6,7,8,9-octahydro-2aH-naphtho[8a,1-b]oxet-2-one is O=C1O[C@]23CCCC[C@H]2CCC[C@H]13.
What is the InChIKey of (2aS,5aS,9aR)-3,4,5,5a,6,7,8,9-octahydro-2aH-naphtho[8a,1-b]oxet-2-one?
The InChIKey is VLNAGUYZUNOQDZ-IQJOONFLSA-N. The full InChI is InChI=1S/C11H16O2/c12-10-9-6-3-5-8-4-1-2-7-11(8,9)13-10/h8-9H,1-7H2/t8-,9+,11+/m0/s1.
What are the key properties of (2aS,5aS,9aR)-3,4,5,5a,6,7,8,9-octahydro-2aH-naphtho[8a,1-b]oxet-2-one?
(2aS,5aS,9aR)-3,4,5,5a,6,7,8,9-octahydro-2aH-naphtho[8a,1-b]oxet-2-one has a molecular weight of 180.25 g/mol, XLogP of 2.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2aS,5aS,9aR)-3,4,5,5a,6,7,8,9-octahydro-2aH-naphtho[8a,1-b]oxet-2-one is sourced from PubChem (CID 101413436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).