(2aR,5aR,9aR)-5a-methyl-3,4,5,7,8,9-hexahydro-2aH-naphtho[4a,5-b]oxete-2,6-dione

C12H16O3 — CID 102473460

IUPAC(2aR,5aR,9aR)-5a-methyl-3,4,5,7,8,9-hexahydro-2aH-naphtho[4a,5-b]oxete-2,6-dione
SMILESC[C@@]12CCC[C@H]3C(=O)O[C@]31CCCC2=O
InChIInChI=1S/C12H16O3/c1-11-6-2-4-8-10(14)15-12(8,11)7-3-5-9(11)13/h8H,2-7H2,1H3/t8-,11-,12+/m0/s1
InChIKeyUEIHGLDANQUVIX-KPXOXKRLSA-N
MW208.26 g/mol
LogP1.84
Rot. Bonds

About (2aR,5aR,9aR)-5a-methyl-3,4,5,7,8,9-hexahydro-2aH-naphtho[4a,5-b]oxete-2,6-dione

(2aR,5aR,9aR)-5a-methyl-3,4,5,7,8,9-hexahydro-2aH-naphtho[4a,5-b]oxete-2,6-dione (PubChem CID 102473460) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (2aR,5aR,9aR)-5a-methyl-3,4,5,7,8,9-hexahydro-2aH-naphtho[4a,5-b]oxete-2,6-dione.

Molecular Properties

Compound Name(2aR,5aR,9aR)-5a-methyl-3,4,5,7,8,9-hexahydro-2aH-naphtho[4a,5-b]oxete-2,6-dione
PubChem CID102473460
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(2aR,5aR,9aR)-5a-methyl-3,4,5,7,8,9-hexahydro-2aH-naphtho[4a,5-b]oxete-2,6-dione
SMILESC[C@@]12CCC[C@H]3C(=O)O[C@]31CCCC2=O
InChIInChI=1S/C12H16O3/c1-11-6-2-4-8-10(14)15-12(8,11)7-3-5-9(11)13/h8H,2-7H2,1H3/t8-,11-,12+/m0/s1
InChIKeyUEIHGLDANQUVIX-KPXOXKRLSA-N
XLogP1.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2aR,5aR,9aR)-5a-methyl-3,4,5,7,8,9-hexahydro-2aH-naphtho[4a,5-b]oxete-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2aR,5aR,9aR)-5a-methyl-3,4,5,7,8,9-hexahydro-2aH-naphtho[4a,5-b]oxete-2,6-dione?
The IUPAC name of (2aR,5aR,9aR)-5a-methyl-3,4,5,7,8,9-hexahydro-2aH-naphtho[4a,5-b]oxete-2,6-dione (CID 102473460) is (2aR,5aR,9aR)-5a-methyl-3,4,5,7,8,9-hexahydro-2aH-naphtho[4a,5-b]oxete-2,6-dione.
What is the SMILES notation for (2aR,5aR,9aR)-5a-methyl-3,4,5,7,8,9-hexahydro-2aH-naphtho[4a,5-b]oxete-2,6-dione?
The canonical SMILES for (2aR,5aR,9aR)-5a-methyl-3,4,5,7,8,9-hexahydro-2aH-naphtho[4a,5-b]oxete-2,6-dione is C[C@@]12CCC[C@H]3C(=O)O[C@]31CCCC2=O.
What is the InChIKey of (2aR,5aR,9aR)-5a-methyl-3,4,5,7,8,9-hexahydro-2aH-naphtho[4a,5-b]oxete-2,6-dione?
The InChIKey is UEIHGLDANQUVIX-KPXOXKRLSA-N. The full InChI is InChI=1S/C12H16O3/c1-11-6-2-4-8-10(14)15-12(8,11)7-3-5-9(11)13/h8H,2-7H2,1H3/t8-,11-,12+/m0/s1.
What are the key properties of (2aR,5aR,9aR)-5a-methyl-3,4,5,7,8,9-hexahydro-2aH-naphtho[4a,5-b]oxete-2,6-dione?
(2aR,5aR,9aR)-5a-methyl-3,4,5,7,8,9-hexahydro-2aH-naphtho[4a,5-b]oxete-2,6-dione has a molecular weight of 208.26 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2aR,5aR,9aR)-5a-methyl-3,4,5,7,8,9-hexahydro-2aH-naphtho[4a,5-b]oxete-2,6-dione is sourced from PubChem (CID 102473460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).