(2R,3R,4aS,10bS)-3-(3-chlorophenyl)-2-ethyl-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylic acid

C23H25ClO4 — CID 110161768

IUPAC(2R,3R,4aS,10bS)-3-(3-chlorophenyl)-2-ethyl-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylic acid
SMILESCC[C@H]1O[C@@H]2c3cc(C(=O)O)ccc3OC(C)(C)[C@H]2C[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C23H25ClO4/c1-4-19-16(13-6-5-7-15(24)10-13)12-18-21(27-19)17-11-14(22(25)26)8-9-20(17)28-23(18,2)3/h5-11,16,18-19,21H,4,12H2,1-3H3,(H,25,26)/t16-,18+,19-,21-/m1/s1
InChIKeyMGAXRHAXIMJNKI-WQZMEWCLSA-N
MW400.90 g/mol
LogP5.85
Rot. Bonds3

About (2R,3R,4aS,10bS)-3-(3-chlorophenyl)-2-ethyl-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylic acid

(2R,3R,4aS,10bS)-3-(3-chlorophenyl)-2-ethyl-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylic acid (PubChem CID 110161768) has the molecular formula C23H25ClO4 and a molecular weight of 400.90 g/mol. Its IUPAC name is (2R,3R,4aS,10bS)-3-(3-chlorophenyl)-2-ethyl-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4aS,10bS)-3-(3-chlorophenyl)-2-ethyl-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylic acid
PubChem CID110161768
Molecular FormulaC23H25ClO4
Molecular Weight400.90 g/mol
Exact Mass400.14
IUPAC Name(2R,3R,4aS,10bS)-3-(3-chlorophenyl)-2-ethyl-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylic acid
SMILESCC[C@H]1O[C@@H]2c3cc(C(=O)O)ccc3OC(C)(C)[C@H]2C[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C23H25ClO4/c1-4-19-16(13-6-5-7-15(24)10-13)12-18-21(27-19)17-11-14(22(25)26)8-9-20(17)28-23(18,2)3/h5-11,16,18-19,21H,4,12H2,1-3H3,(H,25,26)/t16-,18+,19-,21-/m1/s1
InChIKeyMGAXRHAXIMJNKI-WQZMEWCLSA-N
XLogP5.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.90
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,3R,4aS,10bS)-3-(3-chlorophenyl)-2-ethyl-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2S,3S,4aS,10bS)-3-(3-chlorophenyl)-2-ethyl-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-9-yl]acetic acid
CID 110146250
(2S,3R,4aS,10bS)-3-(3-chlorophenyl)-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-8-carboxylic acid
CID 110161239
(2S,3R,4aS,10bS)-2-ethyl-5,5-dimethyl-3-(4-methylphenyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylic acid
CID 175660101
(2S,3R,4aS,10bS)-3-(3-fluorophenyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylic acid
CID 110162005
(2S,3R,4aS,10bS)-5,5-dimethyl-2-nonyl-3-phenyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-8-carboxylic acid
CID 175660091
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
(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
2-[(1R,10R,12R,17R)-4-chloro-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]acetic acid
CID 110147553
(2R,3R,4aR,10bR)-9-methoxy-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3-carboxylic acid
CID 110147318
2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carboxylic acid
CID 175662582
2-[2-[(2S,3R,5R,6S)-5-(3-chlorophenyl)-6-ethyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid
CID 155988986
2-[[(2R,3S,4aR,10bR)-2-[(3-bromophenyl)methyl]-9-chloro-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3-carbonyl]-[3-(4-chlorophenyl)propyl]amino]acetic acid
CID 110160742

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4aS,10bS)-3-(3-chlorophenyl)-2-ethyl-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylic acid?
The IUPAC name of (2R,3R,4aS,10bS)-3-(3-chlorophenyl)-2-ethyl-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylic acid (CID 110161768) is (2R,3R,4aS,10bS)-3-(3-chlorophenyl)-2-ethyl-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylic acid.
What is the SMILES notation for (2R,3R,4aS,10bS)-3-(3-chlorophenyl)-2-ethyl-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylic acid?
The canonical SMILES for (2R,3R,4aS,10bS)-3-(3-chlorophenyl)-2-ethyl-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylic acid is CC[C@H]1O[C@@H]2c3cc(C(=O)O)ccc3OC(C)(C)[C@H]2C[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of (2R,3R,4aS,10bS)-3-(3-chlorophenyl)-2-ethyl-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylic acid?
The InChIKey is MGAXRHAXIMJNKI-WQZMEWCLSA-N. The full InChI is InChI=1S/C23H25ClO4/c1-4-19-16(13-6-5-7-15(24)10-13)12-18-21(27-19)17-11-14(22(25)26)8-9-20(17)28-23(18,2)3/h5-11,16,18-19,21H,4,12H2,1-3H3,(H,25,26)/t16-,18+,19-,21-/m1/s1.
What are the key properties of (2R,3R,4aS,10bS)-3-(3-chlorophenyl)-2-ethyl-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylic acid?
(2R,3R,4aS,10bS)-3-(3-chlorophenyl)-2-ethyl-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylic acid has a molecular weight of 400.90 g/mol, XLogP of 5.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4aS,10bS)-3-(3-chlorophenyl)-2-ethyl-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylic acid is sourced from PubChem (CID 110161768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).