(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

C24H27ClO4 — CID 110161239

IUPAC(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
SMILESCCC[C@@H]1O[C@@H]2c3ccc(C(=O)O)cc3OC(C)(C)[C@H]2C[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C24H27ClO4/c1-4-6-20-18(14-7-5-8-16(25)11-14)13-19-22(28-20)17-10-9-15(23(26)27)12-21(17)29-24(19,2)3/h5,7-12,18-20,22H,4,6,13H2,1-3H3,(H,26,27)/t18-,19+,20+,22-/m1/s1
InChIKeyYPSKIBDJNSPPQD-FCIYXJNOSA-N
MW414.93 g/mol
LogP6.24
Rot. Bonds4

About (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

(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 (PubChem CID 110161239) has the molecular formula C24H27ClO4 and a molecular weight of 414.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID110161239
Molecular FormulaC24H27ClO4
Molecular Weight414.93 g/mol
Exact Mass414.16
IUPAC Name(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
SMILESCCC[C@@H]1O[C@@H]2c3ccc(C(=O)O)cc3OC(C)(C)[C@H]2C[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C24H27ClO4/c1-4-6-20-18(14-7-5-8-16(25)11-14)13-19-22(28-20)17-10-9-15(23(26)27)12-21(17)29-24(19,2)3/h5,7-12,18-20,22H,4,6,13H2,1-3H3,(H,26,27)/t18-,19+,20+,22-/m1/s1
InChIKeyYPSKIBDJNSPPQD-FCIYXJNOSA-N
XLogP6.24
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.93
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
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)-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)-3-(2,5-dimethylphenyl)-2,5,5-trimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-8-carboxylic acid
CID 175658338
(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
3-[[(1R,10R,12R,17R)-5-hydroxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]methyl]benzoic acid
CID 110147665
1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]ethanone
CID 39239299
2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carboxylic acid
CID 175662582
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC[C@@H]1O[C@@H]2c3ccc(C(=O)O)cc3OC(C)(C)[C@H]2C[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of (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?
The InChIKey is YPSKIBDJNSPPQD-FCIYXJNOSA-N. The full InChI is InChI=1S/C24H27ClO4/c1-4-6-20-18(14-7-5-8-16(25)11-14)13-19-22(28-20)17-10-9-15(23(26)27)12-21(17)29-24(19,2)3/h5,7-12,18-20,22H,4,6,13H2,1-3H3,(H,26,27)/t18-,19+,20+,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 414.93 g/mol, XLogP of 6.24, 4 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-(3-chlorophenyl)-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-8-carboxylic acid is sourced from PubChem (CID 110161239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).