(3-formyl-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl) 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate

C24H29ClO5 — CID 131752426

IUPAC(3-formyl-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl) 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
SMILESCOc1cc(O)c(C(=O)OC2CC3(C)C2=C(C=O)CC2CC(C)(C)CC23)c(C)c1Cl
InChIInChI=1S/C24H29ClO5/c1-12-19(16(27)7-17(29-5)21(12)25)22(28)30-18-10-24(4)15-9-23(2,3)8-13(15)6-14(11-26)20(18)24/h7,11,13,15,18,27H,6,8-10H2,1-5H3
InChIKeyHTYGPZSURXEEQG-UHFFFAOYSA-N
MW432.94 g/mol
LogP5.25
Rot. Bonds4

About (3-formyl-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl) 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate

(3-formyl-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl) 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate (PubChem CID 131752426) has the molecular formula C24H29ClO5 and a molecular weight of 432.94 g/mol. Its IUPAC name is (3-formyl-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl) 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate.

Molecular Properties

Compound Name(3-formyl-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl) 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
PubChem CID131752426
Molecular FormulaC24H29ClO5
Molecular Weight432.94 g/mol
Exact Mass432.17
IUPAC Name(3-formyl-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl) 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
SMILESCOc1cc(O)c(C(=O)OC2CC3(C)C2=C(C=O)CC2CC(C)(C)CC23)c(C)c1Cl
InChIInChI=1S/C24H29ClO5/c1-12-19(16(27)7-17(29-5)21(12)25)22(28)30-18-10-24(4)15-9-23(2,3)8-13(15)6-14(11-26)20(18)24/h7,11,13,15,18,27H,6,8-10H2,1-5H3
InChIKeyHTYGPZSURXEEQG-UHFFFAOYSA-N
XLogP5.25
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.94
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3-formyl-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl) 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate 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 (3-formyl-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl) 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate?
The IUPAC name of (3-formyl-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl) 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate (CID 131752426) is (3-formyl-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl) 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate.
What is the SMILES notation for (3-formyl-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl) 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate?
The canonical SMILES for (3-formyl-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl) 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate is COc1cc(O)c(C(=O)OC2CC3(C)C2=C(C=O)CC2CC(C)(C)CC23)c(C)c1Cl.
What is the InChIKey of (3-formyl-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl) 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate?
The InChIKey is HTYGPZSURXEEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClO5/c1-12-19(16(27)7-17(29-5)21(12)25)22(28)30-18-10-24(4)15-9-23(2,3)8-13(15)6-14(11-26)20(18)24/h7,11,13,15,18,27H,6,8-10H2,1-5H3.
What are the key properties of (3-formyl-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl) 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate?
(3-formyl-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl) 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate has a molecular weight of 432.94 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formyl-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl) 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate is sourced from PubChem (CID 131752426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).