(7E)-7-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]heptanoic acid

C22H36O5 — CID 6438828

IUPAC(7E)-7-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]heptanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C\CCCCCC(=O)O)O[C@H]2C[C@H]1O
InChIInChI=1S/C22H36O5/c1-2-3-6-9-16(23)12-13-18-19-14-17(27-21(19)15-20(18)24)10-7-4-5-8-11-22(25)26/h10,12-13,16,18-21,23-24H,2-9,11,14-15H2,1H3,(H,25,26)/b13-12+,17-10+/t16-,18+,19+,20+,21-/m0/s1
InChIKeyITVMMMCBRSJVKT-LAALATIFSA-N
MW380.53 g/mol
LogP4.19
Rot. Bonds12

About (7E)-7-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]heptanoic acid

(7E)-7-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]heptanoic acid (PubChem CID 6438828) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is (7E)-7-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]heptanoic acid.

Molecular Properties

Compound Name(7E)-7-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]heptanoic acid
PubChem CID6438828
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name(7E)-7-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]heptanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C\CCCCCC(=O)O)O[C@H]2C[C@H]1O
InChIInChI=1S/C22H36O5/c1-2-3-6-9-16(23)12-13-18-19-14-17(27-21(19)15-20(18)24)10-7-4-5-8-11-22(25)26/h10,12-13,16,18-21,23-24H,2-9,11,14-15H2,1H3,(H,25,26)/b13-12+,17-10+/t16-,18+,19+,20+,21-/m0/s1
InChIKeyITVMMMCBRSJVKT-LAALATIFSA-N
XLogP4.19
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7E)-7-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]heptanoic acid?
The IUPAC name of (7E)-7-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]heptanoic acid (CID 6438828) is (7E)-7-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]heptanoic acid.
What is the SMILES notation for (7E)-7-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]heptanoic acid?
The canonical SMILES for (7E)-7-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]heptanoic acid is CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C\CCCCCC(=O)O)O[C@H]2C[C@H]1O.
What is the InChIKey of (7E)-7-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]heptanoic acid?
The InChIKey is ITVMMMCBRSJVKT-LAALATIFSA-N. The full InChI is InChI=1S/C22H36O5/c1-2-3-6-9-16(23)12-13-18-19-14-17(27-21(19)15-20(18)24)10-7-4-5-8-11-22(25)26/h10,12-13,16,18-21,23-24H,2-9,11,14-15H2,1H3,(H,25,26)/b13-12+,17-10+/t16-,18+,19+,20+,21-/m0/s1.
What are the key properties of (7E)-7-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]heptanoic acid?
(7E)-7-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]heptanoic acid has a molecular weight of 380.53 g/mol, XLogP of 4.19, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]heptanoic acid is sourced from PubChem (CID 6438828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).