(3aS,5aR,6S,9aS)-3a,6,9a-trimethyl-2-oxo-1,5a,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-6-carboxylic acid

C16H22O4 — CID 500889

IUPAC(3aS,5aR,6S,9aS)-3a,6,9a-trimethyl-2-oxo-1,5a,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-6-carboxylic acid
SMILESC[C@]12C=C[C@H]3[C@@](C)(C(=O)O)CCC[C@]3(C)C1CC(=O)O2
InChIInChI=1S/C16H22O4/c1-14-6-4-7-15(2,13(18)19)10(14)5-8-16(3)11(14)9-12(17)20-16/h5,8,10-11H,4,6-7,9H2,1-3H3,(H,18,19)/t10-,11?,14+,15+,16+/m1/s1
InChIKeySHPPNIIVJSBNKW-RNNHRCFXSA-N
MW278.35 g/mol
LogP2.78
Rot. Bonds1

About (3aS,5aR,6S,9aS)-3a,6,9a-trimethyl-2-oxo-1,5a,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-6-carboxylic acid

(3aS,5aR,6S,9aS)-3a,6,9a-trimethyl-2-oxo-1,5a,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-6-carboxylic acid (PubChem CID 500889) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (3aS,5aR,6S,9aS)-3a,6,9a-trimethyl-2-oxo-1,5a,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-6-carboxylic acid.

Molecular Properties

Compound Name(3aS,5aR,6S,9aS)-3a,6,9a-trimethyl-2-oxo-1,5a,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-6-carboxylic acid
PubChem CID500889
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(3aS,5aR,6S,9aS)-3a,6,9a-trimethyl-2-oxo-1,5a,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-6-carboxylic acid
SMILESC[C@]12C=C[C@H]3[C@@](C)(C(=O)O)CCC[C@]3(C)C1CC(=O)O2
InChIInChI=1S/C16H22O4/c1-14-6-4-7-15(2,13(18)19)10(14)5-8-16(3)11(14)9-12(17)20-16/h5,8,10-11H,4,6-7,9H2,1-3H3,(H,18,19)/t10-,11?,14+,15+,16+/m1/s1
InChIKeySHPPNIIVJSBNKW-RNNHRCFXSA-N
XLogP2.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,5aR,6S,9aS)-3a,6,9a-trimethyl-2-oxo-1,5a,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-6-carboxylic acid?
The IUPAC name of (3aS,5aR,6S,9aS)-3a,6,9a-trimethyl-2-oxo-1,5a,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-6-carboxylic acid (CID 500889) is (3aS,5aR,6S,9aS)-3a,6,9a-trimethyl-2-oxo-1,5a,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-6-carboxylic acid.
What is the SMILES notation for (3aS,5aR,6S,9aS)-3a,6,9a-trimethyl-2-oxo-1,5a,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-6-carboxylic acid?
The canonical SMILES for (3aS,5aR,6S,9aS)-3a,6,9a-trimethyl-2-oxo-1,5a,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-6-carboxylic acid is C[C@]12C=C[C@H]3[C@@](C)(C(=O)O)CCC[C@]3(C)C1CC(=O)O2.
What is the InChIKey of (3aS,5aR,6S,9aS)-3a,6,9a-trimethyl-2-oxo-1,5a,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-6-carboxylic acid?
The InChIKey is SHPPNIIVJSBNKW-RNNHRCFXSA-N. The full InChI is InChI=1S/C16H22O4/c1-14-6-4-7-15(2,13(18)19)10(14)5-8-16(3)11(14)9-12(17)20-16/h5,8,10-11H,4,6-7,9H2,1-3H3,(H,18,19)/t10-,11?,14+,15+,16+/m1/s1.
What are the key properties of (3aS,5aR,6S,9aS)-3a,6,9a-trimethyl-2-oxo-1,5a,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-6-carboxylic acid?
(3aS,5aR,6S,9aS)-3a,6,9a-trimethyl-2-oxo-1,5a,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-6-carboxylic acid has a molecular weight of 278.35 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aR,6S,9aS)-3a,6,9a-trimethyl-2-oxo-1,5a,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-6-carboxylic acid is sourced from PubChem (CID 500889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).