(2R,3S,4R,5R,6R)-6-[(1R)-3-[(1E,3E,5E,7E)-9-acetyloxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C28H40O9 — CID 131769845

IUPAC(2R,3S,4R,5R,6R)-6-[(1R)-3-[(1E,3E,5E,7E)-9-acetyloxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)CCC1(C)C
InChIInChI=1S/C28H40O9/c1-16(8-7-9-17(2)13-15-35-19(4)29)10-11-20-18(3)21(12-14-28(20,5)6)36-27-24(32)22(30)23(31)25(37-27)26(33)34/h7-11,13,21-25,27,30-32H,12,14-15H2,1-6H3,(H,33,34)/b9-7+,11-10+,16-8+,17-13+/t21-,22-,23+,24-,25-,27-/m1/s1
InChIKeyLFXATGINAILLFU-BSJULFBXSA-N
MW520.62 g/mol
LogP2.97
Rot. Bonds9

About (2R,3S,4R,5R,6R)-6-[(1R)-3-[(1E,3E,5E,7E)-9-acetyloxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2R,3S,4R,5R,6R)-6-[(1R)-3-[(1E,3E,5E,7E)-9-acetyloxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 131769845) has the molecular formula C28H40O9 and a molecular weight of 520.62 g/mol. Its IUPAC name is (2R,3S,4R,5R,6R)-6-[(1R)-3-[(1E,3E,5E,7E)-9-acetyloxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4R,5R,6R)-6-[(1R)-3-[(1E,3E,5E,7E)-9-acetyloxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID131769845
Molecular FormulaC28H40O9
Molecular Weight520.62 g/mol
Exact Mass520.27
IUPAC Name(2R,3S,4R,5R,6R)-6-[(1R)-3-[(1E,3E,5E,7E)-9-acetyloxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)CCC1(C)C
InChIInChI=1S/C28H40O9/c1-16(8-7-9-17(2)13-15-35-19(4)29)10-11-20-18(3)21(12-14-28(20,5)6)36-27-24(32)22(30)23(31)25(37-27)26(33)34/h7-11,13,21-25,27,30-32H,12,14-15H2,1-6H3,(H,33,34)/b9-7+,11-10+,16-8+,17-13+/t21-,22-,23+,24-,25-,27-/m1/s1
InChIKeyLFXATGINAILLFU-BSJULFBXSA-N
XLogP2.97
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5R,6R)-6-[(1R)-3-[(1E,3E,5E,7E)-9-acetyloxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6R)-6-[(1R)-3-[(1E,3E,5E,7E)-9-acetyloxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2R,3S,4R,5R,6R)-6-[(1R)-3-[(1E,3E,5E,7E)-9-acetyloxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 131769845) is (2R,3S,4R,5R,6R)-6-[(1R)-3-[(1E,3E,5E,7E)-9-acetyloxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4R,5R,6R)-6-[(1R)-3-[(1E,3E,5E,7E)-9-acetyloxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,3S,4R,5R,6R)-6-[(1R)-3-[(1E,3E,5E,7E)-9-acetyloxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)CCC1(C)C.
What is the InChIKey of (2R,3S,4R,5R,6R)-6-[(1R)-3-[(1E,3E,5E,7E)-9-acetyloxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is LFXATGINAILLFU-BSJULFBXSA-N. The full InChI is InChI=1S/C28H40O9/c1-16(8-7-9-17(2)13-15-35-19(4)29)10-11-20-18(3)21(12-14-28(20,5)6)36-27-24(32)22(30)23(31)25(37-27)26(33)34/h7-11,13,21-25,27,30-32H,12,14-15H2,1-6H3,(H,33,34)/b9-7+,11-10+,16-8+,17-13+/t21-,22-,23+,24-,25-,27-/m1/s1.
What are the key properties of (2R,3S,4R,5R,6R)-6-[(1R)-3-[(1E,3E,5E,7E)-9-acetyloxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2R,3S,4R,5R,6R)-6-[(1R)-3-[(1E,3E,5E,7E)-9-acetyloxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 520.62 g/mol, XLogP of 2.97, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6R)-6-[(1R)-3-[(1E,3E,5E,7E)-9-acetyloxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 131769845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).