(3aR,5aS,10aS)-8-formyl-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,7,8,10a-hexahydro-2H-cyclohepta[g]indene-3a-carboxylic acid

C20H26O4 — CID 91112082

IUPAC(3aR,5aS,10aS)-8-formyl-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,7,8,10a-hexahydro-2H-cyclohepta[g]indene-3a-carboxylic acid
SMILESCC(C)C1=C2[C@@H]3C=CC(C=O)CC(=O)[C@@]3(C)CC[C@]2(C(=O)O)CC1
InChIInChI=1S/C20H26O4/c1-12(2)14-6-7-20(18(23)24)9-8-19(3)15(17(14)20)5-4-13(11-21)10-16(19)22/h4-5,11-13,15H,6-10H2,1-3H3,(H,23,24)/t13?,15-,19-,20+/m0/s1
InChIKeySZOVCLJXKGZKNY-UOUHNXNLSA-N
MW330.42 g/mol
LogP3.56
Rot. Bonds3

About (3aR,5aS,10aS)-8-formyl-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,7,8,10a-hexahydro-2H-cyclohepta[g]indene-3a-carboxylic acid

(3aR,5aS,10aS)-8-formyl-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,7,8,10a-hexahydro-2H-cyclohepta[g]indene-3a-carboxylic acid (PubChem CID 91112082) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (3aR,5aS,10aS)-8-formyl-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,7,8,10a-hexahydro-2H-cyclohepta[g]indene-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,5aS,10aS)-8-formyl-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,7,8,10a-hexahydro-2H-cyclohepta[g]indene-3a-carboxylic acid
PubChem CID91112082
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(3aR,5aS,10aS)-8-formyl-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,7,8,10a-hexahydro-2H-cyclohepta[g]indene-3a-carboxylic acid
SMILESCC(C)C1=C2[C@@H]3C=CC(C=O)CC(=O)[C@@]3(C)CC[C@]2(C(=O)O)CC1
InChIInChI=1S/C20H26O4/c1-12(2)14-6-7-20(18(23)24)9-8-19(3)15(17(14)20)5-4-13(11-21)10-16(19)22/h4-5,11-13,15H,6-10H2,1-3H3,(H,23,24)/t13?,15-,19-,20+/m0/s1
InChIKeySZOVCLJXKGZKNY-UOUHNXNLSA-N
XLogP3.56
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5aS,10aS)-8-formyl-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,7,8,10a-hexahydro-2H-cyclohepta[g]indene-3a-carboxylic acid?
The IUPAC name of (3aR,5aS,10aS)-8-formyl-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,7,8,10a-hexahydro-2H-cyclohepta[g]indene-3a-carboxylic acid (CID 91112082) is (3aR,5aS,10aS)-8-formyl-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,7,8,10a-hexahydro-2H-cyclohepta[g]indene-3a-carboxylic acid.
What is the SMILES notation for (3aR,5aS,10aS)-8-formyl-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,7,8,10a-hexahydro-2H-cyclohepta[g]indene-3a-carboxylic acid?
The canonical SMILES for (3aR,5aS,10aS)-8-formyl-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,7,8,10a-hexahydro-2H-cyclohepta[g]indene-3a-carboxylic acid is CC(C)C1=C2[C@@H]3C=CC(C=O)CC(=O)[C@@]3(C)CC[C@]2(C(=O)O)CC1.
What is the InChIKey of (3aR,5aS,10aS)-8-formyl-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,7,8,10a-hexahydro-2H-cyclohepta[g]indene-3a-carboxylic acid?
The InChIKey is SZOVCLJXKGZKNY-UOUHNXNLSA-N. The full InChI is InChI=1S/C20H26O4/c1-12(2)14-6-7-20(18(23)24)9-8-19(3)15(17(14)20)5-4-13(11-21)10-16(19)22/h4-5,11-13,15H,6-10H2,1-3H3,(H,23,24)/t13?,15-,19-,20+/m0/s1.
What are the key properties of (3aR,5aS,10aS)-8-formyl-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,7,8,10a-hexahydro-2H-cyclohepta[g]indene-3a-carboxylic acid?
(3aR,5aS,10aS)-8-formyl-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,7,8,10a-hexahydro-2H-cyclohepta[g]indene-3a-carboxylic acid has a molecular weight of 330.42 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aS,10aS)-8-formyl-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,7,8,10a-hexahydro-2H-cyclohepta[g]indene-3a-carboxylic acid is sourced from PubChem (CID 91112082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).