(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

C27H40O5 — CID 134990179

IUPAC(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
SMILESCC#CCC(C)[C@@H](/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O)OC1CCCCO1
InChIInChI=1S/C27H40O5/c1-3-4-9-19(2)25(32-27-12-7-8-15-31-27)14-13-22-23-17-20(10-5-6-11-26(29)30)16-21(23)18-24(22)28/h10,13-14,19,21-25,27-28H,5-9,11-12,15-18H2,1-2H3,(H,29,30)/b14-13+,20-10+/t19?,21-,22+,23-,24+,25+,27?/m0/s1
InChIKeyKSYBCIXSOFRUBN-WUWLLFMISA-N
MW444.61 g/mol
LogP5.09
Rot. Bonds10

About (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid (PubChem CID 134990179) has the molecular formula C27H40O5 and a molecular weight of 444.61 g/mol. Its IUPAC name is (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid.

Molecular Properties

Compound Name(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
PubChem CID134990179
Molecular FormulaC27H40O5
Molecular Weight444.61 g/mol
Exact Mass444.29
IUPAC Name(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
SMILESCC#CCC(C)[C@@H](/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O)OC1CCCCO1
InChIInChI=1S/C27H40O5/c1-3-4-9-19(2)25(32-27-12-7-8-15-31-27)14-13-22-23-17-20(10-5-6-11-26(29)30)16-21(23)18-24(22)28/h10,13-14,19,21-25,27-28H,5-9,11-12,15-18H2,1-2H3,(H,29,30)/b14-13+,20-10+/t19?,21-,22+,23-,24+,25+,27?/m0/s1
InChIKeyKSYBCIXSOFRUBN-WUWLLFMISA-N
XLogP5.09
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.61
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
The IUPAC name of (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid (CID 134990179) is (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid.
What is the SMILES notation for (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
The canonical SMILES for (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid is CC#CCC(C)[C@@H](/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O)OC1CCCCO1.
What is the InChIKey of (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
The InChIKey is KSYBCIXSOFRUBN-WUWLLFMISA-N. The full InChI is InChI=1S/C27H40O5/c1-3-4-9-19(2)25(32-27-12-7-8-15-31-27)14-13-22-23-17-20(10-5-6-11-26(29)30)16-21(23)18-24(22)28/h10,13-14,19,21-25,27-28H,5-9,11-12,15-18H2,1-2H3,(H,29,30)/b14-13+,20-10+/t19?,21-,22+,23-,24+,25+,27?/m0/s1.
What are the key properties of (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid has a molecular weight of 444.61 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid is sourced from PubChem (CID 134990179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).