[(2R,5R,6R,13R)-5,13-dihydroxy-14-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-4,6-dimethyltetradeca-3,7,9-trien-2-yl] pentanoate

C27H42O7 — CID 139590059

IUPAC[(2R,5R,6R,13R)-5,13-dihydroxy-14-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-4,6-dimethyltetradeca-3,7,9-trien-2-yl] pentanoate
SMILESCCCCC(=O)O[C@H](C)C=C(C)[C@H](O)[C@H](C)C=CC=CCC[C@@H](O)CC1=C(C)C(=O)C(C)(O)O1
InChIInChI=1S/C27H42O7/c1-7-8-15-24(29)33-20(4)16-19(3)25(30)18(2)13-11-9-10-12-14-22(28)17-23-21(5)26(31)27(6,32)34-23/h9-11,13,16,18,20,22,25,28,30,32H,7-8,12,14-15,17H2,1-6H3/t18-,20-,22-,25-,27?/m1/s1
InChIKeyJIOBJQVDMQELKP-XUIGBLHPSA-N
MW478.63 g/mol
LogP4.28
Rot. Bonds14

About [(2R,5R,6R,13R)-5,13-dihydroxy-14-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-4,6-dimethyltetradeca-3,7,9-trien-2-yl] pentanoate

[(2R,5R,6R,13R)-5,13-dihydroxy-14-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-4,6-dimethyltetradeca-3,7,9-trien-2-yl] pentanoate (PubChem CID 139590059) has the molecular formula C27H42O7 and a molecular weight of 478.63 g/mol. Its IUPAC name is [(2R,5R,6R,13R)-5,13-dihydroxy-14-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-4,6-dimethyltetradeca-3,7,9-trien-2-yl] pentanoate.

Molecular Properties

Compound Name[(2R,5R,6R,13R)-5,13-dihydroxy-14-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-4,6-dimethyltetradeca-3,7,9-trien-2-yl] pentanoate
PubChem CID139590059
Molecular FormulaC27H42O7
Molecular Weight478.63 g/mol
Exact Mass478.29
IUPAC Name[(2R,5R,6R,13R)-5,13-dihydroxy-14-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-4,6-dimethyltetradeca-3,7,9-trien-2-yl] pentanoate
SMILESCCCCC(=O)O[C@H](C)C=C(C)[C@H](O)[C@H](C)C=CC=CCC[C@@H](O)CC1=C(C)C(=O)C(C)(O)O1
InChIInChI=1S/C27H42O7/c1-7-8-15-24(29)33-20(4)16-19(3)25(30)18(2)13-11-9-10-12-14-22(28)17-23-21(5)26(31)27(6,32)34-23/h9-11,13,16,18,20,22,25,28,30,32H,7-8,12,14-15,17H2,1-6H3/t18-,20-,22-,25-,27?/m1/s1
InChIKeyJIOBJQVDMQELKP-XUIGBLHPSA-N
XLogP4.28
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R,6R,13R)-5,13-dihydroxy-14-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-4,6-dimethyltetradeca-3,7,9-trien-2-yl] pentanoate?
The IUPAC name of [(2R,5R,6R,13R)-5,13-dihydroxy-14-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-4,6-dimethyltetradeca-3,7,9-trien-2-yl] pentanoate (CID 139590059) is [(2R,5R,6R,13R)-5,13-dihydroxy-14-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-4,6-dimethyltetradeca-3,7,9-trien-2-yl] pentanoate.
What is the SMILES notation for [(2R,5R,6R,13R)-5,13-dihydroxy-14-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-4,6-dimethyltetradeca-3,7,9-trien-2-yl] pentanoate?
The canonical SMILES for [(2R,5R,6R,13R)-5,13-dihydroxy-14-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-4,6-dimethyltetradeca-3,7,9-trien-2-yl] pentanoate is CCCCC(=O)O[C@H](C)C=C(C)[C@H](O)[C@H](C)C=CC=CCC[C@@H](O)CC1=C(C)C(=O)C(C)(O)O1.
What is the InChIKey of [(2R,5R,6R,13R)-5,13-dihydroxy-14-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-4,6-dimethyltetradeca-3,7,9-trien-2-yl] pentanoate?
The InChIKey is JIOBJQVDMQELKP-XUIGBLHPSA-N. The full InChI is InChI=1S/C27H42O7/c1-7-8-15-24(29)33-20(4)16-19(3)25(30)18(2)13-11-9-10-12-14-22(28)17-23-21(5)26(31)27(6,32)34-23/h9-11,13,16,18,20,22,25,28,30,32H,7-8,12,14-15,17H2,1-6H3/t18-,20-,22-,25-,27?/m1/s1.
What are the key properties of [(2R,5R,6R,13R)-5,13-dihydroxy-14-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-4,6-dimethyltetradeca-3,7,9-trien-2-yl] pentanoate?
[(2R,5R,6R,13R)-5,13-dihydroxy-14-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-4,6-dimethyltetradeca-3,7,9-trien-2-yl] pentanoate has a molecular weight of 478.63 g/mol, XLogP of 4.28, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R,6R,13R)-5,13-dihydroxy-14-(5-hydroxy-3,5-dimethyl-4-oxofuran-2-yl)-4,6-dimethyltetradeca-3,7,9-trien-2-yl] pentanoate is sourced from PubChem (CID 139590059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).