(1aS,3aS,6aS,6bR)-1a,2-diformyl-5,6b-dimethyl-1,3a,6,6a-tetrahydrocyclopropa[e]indene-4-carboxylic acid

C15H16O4 — CID 10658990

IUPAC(1aS,3aS,6aS,6bR)-1a,2-diformyl-5,6b-dimethyl-1,3a,6,6a-tetrahydrocyclopropa[e]indene-4-carboxylic acid
SMILESCC1=C(C(=O)O)[C@H]2C=C(C=O)[C@]3(C=O)C[C@]3(C)[C@H]2C1
InChIInChI=1S/C15H16O4/c1-8-3-11-10(12(8)13(18)19)4-9(5-16)15(7-17)6-14(11,15)2/h4-5,7,10-11H,3,6H2,1-2H3,(H,18,19)/t10-,11-,14+,15+/m0/s1
InChIKeyYUNUPXLLGHNNNK-UOVKNHIHSA-N
MW260.29 g/mol
LogP1.76
Rot. Bonds3

About (1aS,3aS,6aS,6bR)-1a,2-diformyl-5,6b-dimethyl-1,3a,6,6a-tetrahydrocyclopropa[e]indene-4-carboxylic acid

(1aS,3aS,6aS,6bR)-1a,2-diformyl-5,6b-dimethyl-1,3a,6,6a-tetrahydrocyclopropa[e]indene-4-carboxylic acid (PubChem CID 10658990) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (1aS,3aS,6aS,6bR)-1a,2-diformyl-5,6b-dimethyl-1,3a,6,6a-tetrahydrocyclopropa[e]indene-4-carboxylic acid.

Molecular Properties

Compound Name(1aS,3aS,6aS,6bR)-1a,2-diformyl-5,6b-dimethyl-1,3a,6,6a-tetrahydrocyclopropa[e]indene-4-carboxylic acid
PubChem CID10658990
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(1aS,3aS,6aS,6bR)-1a,2-diformyl-5,6b-dimethyl-1,3a,6,6a-tetrahydrocyclopropa[e]indene-4-carboxylic acid
SMILESCC1=C(C(=O)O)[C@H]2C=C(C=O)[C@]3(C=O)C[C@]3(C)[C@H]2C1
InChIInChI=1S/C15H16O4/c1-8-3-11-10(12(8)13(18)19)4-9(5-16)15(7-17)6-14(11,15)2/h4-5,7,10-11H,3,6H2,1-2H3,(H,18,19)/t10-,11-,14+,15+/m0/s1
InChIKeyYUNUPXLLGHNNNK-UOVKNHIHSA-N
XLogP1.76
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1aS,3aS,6aS,6bR)-1a,2-diformyl-5,6b-dimethyl-1,3a,6,6a-tetrahydrocyclopropa[e]indene-4-carboxylic acid?
The IUPAC name of (1aS,3aS,6aS,6bR)-1a,2-diformyl-5,6b-dimethyl-1,3a,6,6a-tetrahydrocyclopropa[e]indene-4-carboxylic acid (CID 10658990) is (1aS,3aS,6aS,6bR)-1a,2-diformyl-5,6b-dimethyl-1,3a,6,6a-tetrahydrocyclopropa[e]indene-4-carboxylic acid.
What is the SMILES notation for (1aS,3aS,6aS,6bR)-1a,2-diformyl-5,6b-dimethyl-1,3a,6,6a-tetrahydrocyclopropa[e]indene-4-carboxylic acid?
The canonical SMILES for (1aS,3aS,6aS,6bR)-1a,2-diformyl-5,6b-dimethyl-1,3a,6,6a-tetrahydrocyclopropa[e]indene-4-carboxylic acid is CC1=C(C(=O)O)[C@H]2C=C(C=O)[C@]3(C=O)C[C@]3(C)[C@H]2C1.
What is the InChIKey of (1aS,3aS,6aS,6bR)-1a,2-diformyl-5,6b-dimethyl-1,3a,6,6a-tetrahydrocyclopropa[e]indene-4-carboxylic acid?
The InChIKey is YUNUPXLLGHNNNK-UOVKNHIHSA-N. The full InChI is InChI=1S/C15H16O4/c1-8-3-11-10(12(8)13(18)19)4-9(5-16)15(7-17)6-14(11,15)2/h4-5,7,10-11H,3,6H2,1-2H3,(H,18,19)/t10-,11-,14+,15+/m0/s1.
What are the key properties of (1aS,3aS,6aS,6bR)-1a,2-diformyl-5,6b-dimethyl-1,3a,6,6a-tetrahydrocyclopropa[e]indene-4-carboxylic acid?
(1aS,3aS,6aS,6bR)-1a,2-diformyl-5,6b-dimethyl-1,3a,6,6a-tetrahydrocyclopropa[e]indene-4-carboxylic acid has a molecular weight of 260.29 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,3aS,6aS,6bR)-1a,2-diformyl-5,6b-dimethyl-1,3a,6,6a-tetrahydrocyclopropa[e]indene-4-carboxylic acid is sourced from PubChem (CID 10658990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).