(1aR,5aR,6S,6aR)-1a-formyl-6-hydroxy-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]indene-2-carboxylic acid

C15H20O4 — CID 14544226

IUPAC(1aR,5aR,6S,6aR)-1a-formyl-6-hydroxy-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]indene-2-carboxylic acid
SMILESCC1(C)CC2=C(C(=O)O)[C@@]3(C=O)C[C@@]3(C)[C@@H](O)[C@@H]2C1
InChIInChI=1S/C15H20O4/c1-13(2)4-8-9(5-13)11(17)14(3)6-15(14,7-16)10(8)12(18)19/h7,9,11,17H,4-6H2,1-3H3,(H,18,19)/t9-,11+,14+,15+/m1/s1
InChIKeyMYLKJHWPCAJTAU-GQANPOSXSA-N
MW264.32 g/mol
LogP1.77
Rot. Bonds2

About (1aR,5aR,6S,6aR)-1a-formyl-6-hydroxy-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]indene-2-carboxylic acid

(1aR,5aR,6S,6aR)-1a-formyl-6-hydroxy-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]indene-2-carboxylic acid (PubChem CID 14544226) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (1aR,5aR,6S,6aR)-1a-formyl-6-hydroxy-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]indene-2-carboxylic acid.

Molecular Properties

Compound Name(1aR,5aR,6S,6aR)-1a-formyl-6-hydroxy-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]indene-2-carboxylic acid
PubChem CID14544226
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(1aR,5aR,6S,6aR)-1a-formyl-6-hydroxy-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]indene-2-carboxylic acid
SMILESCC1(C)CC2=C(C(=O)O)[C@@]3(C=O)C[C@@]3(C)[C@@H](O)[C@@H]2C1
InChIInChI=1S/C15H20O4/c1-13(2)4-8-9(5-13)11(17)14(3)6-15(14,7-16)10(8)12(18)19/h7,9,11,17H,4-6H2,1-3H3,(H,18,19)/t9-,11+,14+,15+/m1/s1
InChIKeyMYLKJHWPCAJTAU-GQANPOSXSA-N
XLogP1.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.77
H-Bond Donors ≤ 52
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 (1aR,5aR,6S,6aR)-1a-formyl-6-hydroxy-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]indene-2-carboxylic acid?
The IUPAC name of (1aR,5aR,6S,6aR)-1a-formyl-6-hydroxy-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]indene-2-carboxylic acid (CID 14544226) is (1aR,5aR,6S,6aR)-1a-formyl-6-hydroxy-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]indene-2-carboxylic acid.
What is the SMILES notation for (1aR,5aR,6S,6aR)-1a-formyl-6-hydroxy-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]indene-2-carboxylic acid?
The canonical SMILES for (1aR,5aR,6S,6aR)-1a-formyl-6-hydroxy-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]indene-2-carboxylic acid is CC1(C)CC2=C(C(=O)O)[C@@]3(C=O)C[C@@]3(C)[C@@H](O)[C@@H]2C1.
What is the InChIKey of (1aR,5aR,6S,6aR)-1a-formyl-6-hydroxy-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]indene-2-carboxylic acid?
The InChIKey is MYLKJHWPCAJTAU-GQANPOSXSA-N. The full InChI is InChI=1S/C15H20O4/c1-13(2)4-8-9(5-13)11(17)14(3)6-15(14,7-16)10(8)12(18)19/h7,9,11,17H,4-6H2,1-3H3,(H,18,19)/t9-,11+,14+,15+/m1/s1.
What are the key properties of (1aR,5aR,6S,6aR)-1a-formyl-6-hydroxy-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]indene-2-carboxylic acid?
(1aR,5aR,6S,6aR)-1a-formyl-6-hydroxy-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]indene-2-carboxylic acid has a molecular weight of 264.32 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,5aR,6S,6aR)-1a-formyl-6-hydroxy-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]indene-2-carboxylic acid is sourced from PubChem (CID 14544226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).