(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

C30H40O4 — CID 175660091

IUPAC(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
SMILESCCCCCCCCC[C@@H]1O[C@@H]2c3ccc(C(=O)O)cc3OC(C)(C)[C@H]2C[C@@H]1c1ccccc1
InChIInChI=1S/C30H40O4/c1-4-5-6-7-8-9-13-16-26-24(21-14-11-10-12-15-21)20-25-28(33-26)23-18-17-22(29(31)32)19-27(23)34-30(25,2)3/h10-12,14-15,17-19,24-26,28H,4-9,13,16,20H2,1-3H3,(H,31,32)/t24-,25+,26+,28-/m1/s1
InChIKeyNXCINUUHFRTGTQ-ARXPIFDKSA-N
MW464.65 g/mol
LogP7.93
Rot. Bonds10

About (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

(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 (PubChem CID 175660091) has the molecular formula C30H40O4 and a molecular weight of 464.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175660091
Molecular FormulaC30H40O4
Molecular Weight464.65 g/mol
Exact Mass464.29
IUPAC Name(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
SMILESCCCCCCCCC[C@@H]1O[C@@H]2c3ccc(C(=O)O)cc3OC(C)(C)[C@H]2C[C@@H]1c1ccccc1
InChIInChI=1S/C30H40O4/c1-4-5-6-7-8-9-13-16-26-24(21-14-11-10-12-15-21)20-25-28(33-26)23-18-17-22(29(31)32)19-27(23)34-30(25,2)3/h10-12,14-15,17-19,24-26,28H,4-9,13,16,20H2,1-3H3,(H,31,32)/t24-,25+,26+,28-/m1/s1
InChIKeyNXCINUUHFRTGTQ-ARXPIFDKSA-N
XLogP7.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCCC[C@@H]1O[C@@H]2c3ccc(C(=O)O)cc3OC(C)(C)[C@H]2C[C@@H]1c1ccccc1.
What is the InChIKey of (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?
The InChIKey is NXCINUUHFRTGTQ-ARXPIFDKSA-N. The full InChI is InChI=1S/C30H40O4/c1-4-5-6-7-8-9-13-16-26-24(21-14-11-10-12-15-21)20-25-28(33-26)23-18-17-22(29(31)32)19-27(23)34-30(25,2)3/h10-12,14-15,17-19,24-26,28H,4-9,13,16,20H2,1-3H3,(H,31,32)/t24-,25+,26+,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 464.65 g/mol, XLogP of 7.93, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175660091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).