(2S,6R)-6-(2-carboxyethyl)-2-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]oxane-3,4-dicarboxylic acid

C31H44O8 — CID 90672271

IUPAC(2S,6R)-6-(2-carboxyethyl)-2-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]oxane-3,4-dicarboxylic acid
SMILESCC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CCC(=O)O)CC(C(=O)O)C2C(=O)O)CC=C1C
InChIInChI=1S/C31H44O8/c1-6-25-18(3)8-12-26(39-25)19(4)15-17(2)7-10-22-20(5)23(22)11-13-27-29(31(36)37)24(30(34)35)16-21(38-27)9-14-28(32)33/h7-8,10-11,13,15,17,20-27,29H,6,9,12,14,16H2,1-5H3,(H,32,33)(H,34,35)(H,36,37)/b10-7+,13-11+,19-15+/t17-,20-,21-,22+,23+,24?,25-,26-,27+,29?/m1/s1
InChIKeyGHKZSARBXIREPT-XJVUKMCKSA-N
MW544.69 g/mol
LogP5.50
Rot. Bonds12

About (2S,6R)-6-(2-carboxyethyl)-2-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]oxane-3,4-dicarboxylic acid

(2S,6R)-6-(2-carboxyethyl)-2-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]oxane-3,4-dicarboxylic acid (PubChem CID 90672271) has the molecular formula C31H44O8 and a molecular weight of 544.69 g/mol. Its IUPAC name is (2S,6R)-6-(2-carboxyethyl)-2-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]oxane-3,4-dicarboxylic acid.

Molecular Properties

Compound Name(2S,6R)-6-(2-carboxyethyl)-2-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]oxane-3,4-dicarboxylic acid
PubChem CID90672271
Molecular FormulaC31H44O8
Molecular Weight544.69 g/mol
Exact Mass544.30
IUPAC Name(2S,6R)-6-(2-carboxyethyl)-2-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]oxane-3,4-dicarboxylic acid
SMILESCC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CCC(=O)O)CC(C(=O)O)C2C(=O)O)CC=C1C
InChIInChI=1S/C31H44O8/c1-6-25-18(3)8-12-26(39-25)19(4)15-17(2)7-10-22-20(5)23(22)11-13-27-29(31(36)37)24(30(34)35)16-21(38-27)9-14-28(32)33/h7-8,10-11,13,15,17,20-27,29H,6,9,12,14,16H2,1-5H3,(H,32,33)(H,34,35)(H,36,37)/b10-7+,13-11+,19-15+/t17-,20-,21-,22+,23+,24?,25-,26-,27+,29?/m1/s1
InChIKeyGHKZSARBXIREPT-XJVUKMCKSA-N
XLogP5.50
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.69
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,6R)-6-(2-carboxyethyl)-2-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]oxane-3,4-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-6-(2-carboxyethyl)-2-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]oxane-3,4-dicarboxylic acid?
The IUPAC name of (2S,6R)-6-(2-carboxyethyl)-2-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]oxane-3,4-dicarboxylic acid (CID 90672271) is (2S,6R)-6-(2-carboxyethyl)-2-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]oxane-3,4-dicarboxylic acid.
What is the SMILES notation for (2S,6R)-6-(2-carboxyethyl)-2-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]oxane-3,4-dicarboxylic acid?
The canonical SMILES for (2S,6R)-6-(2-carboxyethyl)-2-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]oxane-3,4-dicarboxylic acid is CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CCC(=O)O)CC(C(=O)O)C2C(=O)O)CC=C1C.
What is the InChIKey of (2S,6R)-6-(2-carboxyethyl)-2-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]oxane-3,4-dicarboxylic acid?
The InChIKey is GHKZSARBXIREPT-XJVUKMCKSA-N. The full InChI is InChI=1S/C31H44O8/c1-6-25-18(3)8-12-26(39-25)19(4)15-17(2)7-10-22-20(5)23(22)11-13-27-29(31(36)37)24(30(34)35)16-21(38-27)9-14-28(32)33/h7-8,10-11,13,15,17,20-27,29H,6,9,12,14,16H2,1-5H3,(H,32,33)(H,34,35)(H,36,37)/b10-7+,13-11+,19-15+/t17-,20-,21-,22+,23+,24?,25-,26-,27+,29?/m1/s1.
What are the key properties of (2S,6R)-6-(2-carboxyethyl)-2-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]oxane-3,4-dicarboxylic acid?
(2S,6R)-6-(2-carboxyethyl)-2-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]oxane-3,4-dicarboxylic acid has a molecular weight of 544.69 g/mol, XLogP of 5.50, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-6-(2-carboxyethyl)-2-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]oxane-3,4-dicarboxylic acid is sourced from PubChem (CID 90672271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).