(2S,3R,4aS,10bS)-3-(2,5-dimethylphenyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-8-carboxylic acid

C24H28O4 — CID 175658338

IUPAC(2S,3R,4aS,10bS)-3-(2,5-dimethylphenyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-8-carboxylic acid
SMILESCc1ccc(C)c([C@H]2C[C@H]3[C@H](O[C@H]2C)c2ccc(C(=O)O)cc2OC3(C)C)c1
InChIInChI=1S/C24H28O4/c1-13-6-7-14(2)18(10-13)19-12-20-22(27-15(19)3)17-9-8-16(23(25)26)11-21(17)28-24(20,4)5/h6-11,15,19-20,22H,12H2,1-5H3,(H,25,26)/t15-,19-,20-,22+/m0/s1
InChIKeyWTBJGVFHUXFEBY-WWMNNVMHSA-N
MW380.48 g/mol
LogP5.42
Rot. Bonds2

About (2S,3R,4aS,10bS)-3-(2,5-dimethylphenyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-8-carboxylic acid

(2S,3R,4aS,10bS)-3-(2,5-dimethylphenyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-8-carboxylic acid (PubChem CID 175658338) has the molecular formula C24H28O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is (2S,3R,4aS,10bS)-3-(2,5-dimethylphenyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-8-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4aS,10bS)-3-(2,5-dimethylphenyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-8-carboxylic acid
PubChem CID175658338
Molecular FormulaC24H28O4
Molecular Weight380.48 g/mol
Exact Mass380.20
IUPAC Name(2S,3R,4aS,10bS)-3-(2,5-dimethylphenyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-8-carboxylic acid
SMILESCc1ccc(C)c([C@H]2C[C@H]3[C@H](O[C@H]2C)c2ccc(C(=O)O)cc2OC3(C)C)c1
InChIInChI=1S/C24H28O4/c1-13-6-7-14(2)18(10-13)19-12-20-22(27-15(19)3)17-9-8-16(23(25)26)11-21(17)28-24(20,4)5/h6-11,15,19-20,22H,12H2,1-5H3,(H,25,26)/t15-,19-,20-,22+/m0/s1
InChIKeyWTBJGVFHUXFEBY-WWMNNVMHSA-N
XLogP5.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.48
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,3R,4aS,10bS)-3-(2,5-dimethylphenyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4aS,10bS)-3-(2,5-dimethylphenyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-8-carboxylic acid?
The IUPAC name of (2S,3R,4aS,10bS)-3-(2,5-dimethylphenyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-8-carboxylic acid (CID 175658338) is (2S,3R,4aS,10bS)-3-(2,5-dimethylphenyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-8-carboxylic acid.
What is the SMILES notation for (2S,3R,4aS,10bS)-3-(2,5-dimethylphenyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-8-carboxylic acid?
The canonical SMILES for (2S,3R,4aS,10bS)-3-(2,5-dimethylphenyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-8-carboxylic acid is Cc1ccc(C)c([C@H]2C[C@H]3[C@H](O[C@H]2C)c2ccc(C(=O)O)cc2OC3(C)C)c1.
What is the InChIKey of (2S,3R,4aS,10bS)-3-(2,5-dimethylphenyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-8-carboxylic acid?
The InChIKey is WTBJGVFHUXFEBY-WWMNNVMHSA-N. The full InChI is InChI=1S/C24H28O4/c1-13-6-7-14(2)18(10-13)19-12-20-22(27-15(19)3)17-9-8-16(23(25)26)11-21(17)28-24(20,4)5/h6-11,15,19-20,22H,12H2,1-5H3,(H,25,26)/t15-,19-,20-,22+/m0/s1.
What are the key properties of (2S,3R,4aS,10bS)-3-(2,5-dimethylphenyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-8-carboxylic acid?
(2S,3R,4aS,10bS)-3-(2,5-dimethylphenyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-8-carboxylic acid has a molecular weight of 380.48 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4aS,10bS)-3-(2,5-dimethylphenyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-8-carboxylic acid is sourced from PubChem (CID 175658338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).