(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

C24H28O4 — CID 175660101

IUPAC(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
SMILESCC[C@@H]1O[C@@H]2c3cc(C(=O)O)ccc3OC(C)(C)[C@H]2C[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C24H28O4/c1-5-20-17(15-8-6-14(2)7-9-15)13-19-22(27-20)18-12-16(23(25)26)10-11-21(18)28-24(19,3)4/h6-12,17,19-20,22H,5,13H2,1-4H3,(H,25,26)/t17-,19+,20+,22-/m1/s1
InChIKeyGLSJZCBQMLCNND-IWLVTHKOSA-N
MW380.48 g/mol
LogP5.50
Rot. Bonds3

About (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

(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 (PubChem CID 175660101) has the molecular formula C24H28O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175660101
Molecular FormulaC24H28O4
Molecular Weight380.48 g/mol
Exact Mass380.20
IUPAC Name(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
SMILESCC[C@@H]1O[C@@H]2c3cc(C(=O)O)ccc3OC(C)(C)[C@H]2C[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C24H28O4/c1-5-20-17(15-8-6-14(2)7-9-15)13-19-22(27-20)18-12-16(23(25)26)10-11-21(18)28-24(19,3)4/h6-12,17,19-20,22H,5,13H2,1-4H3,(H,25,26)/t17-,19+,20+,22-/m1/s1
InChIKeyGLSJZCBQMLCNND-IWLVTHKOSA-N
XLogP5.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.48
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H]1O[C@@H]2c3cc(C(=O)O)ccc3OC(C)(C)[C@H]2C[C@@H]1c1ccc(C)cc1.
What is the InChIKey of (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?
The InChIKey is GLSJZCBQMLCNND-IWLVTHKOSA-N. The full InChI is InChI=1S/C24H28O4/c1-5-20-17(15-8-6-14(2)7-9-15)13-19-22(27-20)18-12-16(23(25)26)10-11-21(18)28-24(19,3)4/h6-12,17,19-20,22H,5,13H2,1-4H3,(H,25,26)/t17-,19+,20+,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 380.48 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175660101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).