3-[(4aS,10bS)-3-(4-chlorophenyl)-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-9-yl]propanoic acid

C26H31ClO4 — CID 175660193

IUPAC3-[(4aS,10bS)-3-(4-chlorophenyl)-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-9-yl]propanoic acid
SMILESCCCC1O[C@@H]2c3cc(CCC(=O)O)ccc3OC(C)(C)[C@H]2CC1c1ccc(Cl)cc1
InChIInChI=1S/C26H31ClO4/c1-4-5-22-19(17-8-10-18(27)11-9-17)15-21-25(30-22)20-14-16(7-13-24(28)29)6-12-23(20)31-26(21,2)3/h6,8-12,14,19,21-22,25H,4-5,7,13,15H2,1-3H3,(H,28,29)/t19?,21-,22?,25+/m0/s1
InChIKeyNOENICYUKCBVLK-KXBVSRLSSA-N
MW442.98 g/mol
LogP6.56
Rot. Bonds6

About 3-[(4aS,10bS)-3-(4-chlorophenyl)-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-9-yl]propanoic acid

3-[(4aS,10bS)-3-(4-chlorophenyl)-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-9-yl]propanoic acid (PubChem CID 175660193) has the molecular formula C26H31ClO4 and a molecular weight of 442.98 g/mol. Its IUPAC name is 3-[(4aS,10bS)-3-(4-chlorophenyl)-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-9-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4aS,10bS)-3-(4-chlorophenyl)-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-9-yl]propanoic acid
PubChem CID175660193
Molecular FormulaC26H31ClO4
Molecular Weight442.98 g/mol
Exact Mass442.19
IUPAC Name3-[(4aS,10bS)-3-(4-chlorophenyl)-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-9-yl]propanoic acid
SMILESCCCC1O[C@@H]2c3cc(CCC(=O)O)ccc3OC(C)(C)[C@H]2CC1c1ccc(Cl)cc1
InChIInChI=1S/C26H31ClO4/c1-4-5-22-19(17-8-10-18(27)11-9-17)15-21-25(30-22)20-14-16(7-13-24(28)29)6-12-23(20)31-26(21,2)3/h6,8-12,14,19,21-22,25H,4-5,7,13,15H2,1-3H3,(H,28,29)/t19?,21-,22?,25+/m0/s1
InChIKeyNOENICYUKCBVLK-KXBVSRLSSA-N
XLogP6.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.98
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(4aS,10bS)-3-(4-chlorophenyl)-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-9-yl]propanoic acid 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-[(4aS,10bS)-3-(4-chlorophenyl)-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-9-yl]propanoic acid?
The IUPAC name of 3-[(4aS,10bS)-3-(4-chlorophenyl)-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-9-yl]propanoic acid (CID 175660193) is 3-[(4aS,10bS)-3-(4-chlorophenyl)-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-9-yl]propanoic acid.
What is the SMILES notation for 3-[(4aS,10bS)-3-(4-chlorophenyl)-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-9-yl]propanoic acid?
The canonical SMILES for 3-[(4aS,10bS)-3-(4-chlorophenyl)-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-9-yl]propanoic acid is CCCC1O[C@@H]2c3cc(CCC(=O)O)ccc3OC(C)(C)[C@H]2CC1c1ccc(Cl)cc1.
What is the InChIKey of 3-[(4aS,10bS)-3-(4-chlorophenyl)-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-9-yl]propanoic acid?
The InChIKey is NOENICYUKCBVLK-KXBVSRLSSA-N. The full InChI is InChI=1S/C26H31ClO4/c1-4-5-22-19(17-8-10-18(27)11-9-17)15-21-25(30-22)20-14-16(7-13-24(28)29)6-12-23(20)31-26(21,2)3/h6,8-12,14,19,21-22,25H,4-5,7,13,15H2,1-3H3,(H,28,29)/t19?,21-,22?,25+/m0/s1.
What are the key properties of 3-[(4aS,10bS)-3-(4-chlorophenyl)-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-9-yl]propanoic acid?
3-[(4aS,10bS)-3-(4-chlorophenyl)-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-9-yl]propanoic acid has a molecular weight of 442.98 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS,10bS)-3-(4-chlorophenyl)-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-9-yl]propanoic acid is sourced from PubChem (CID 175660193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).