(5Z)-5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid

C20H30O5 — CID 6443867

IUPAC(5Z)-5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
SMILESCCCCC[C@H](O)C#C[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)O[C@@H]2C[C@H]1O
InChIInChI=1S/C20H30O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b15-8-/t14-,16+,17+,18+,19+/m0/s1
InChIKeyTTXYATZQSSMBRM-OAOZXFSVSA-N
MW350.46 g/mol
LogP2.86
Rot. Bonds8

About (5Z)-5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid

(5Z)-5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid (PubChem CID 6443867) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (5Z)-5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid.

Molecular Properties

Compound Name(5Z)-5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
PubChem CID6443867
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(5Z)-5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
SMILESCCCCC[C@H](O)C#C[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)O[C@@H]2C[C@H]1O
InChIInChI=1S/C20H30O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b15-8-/t14-,16+,17+,18+,19+/m0/s1
InChIKeyTTXYATZQSSMBRM-OAOZXFSVSA-N
XLogP2.86
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid?
The IUPAC name of (5Z)-5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid (CID 6443867) is (5Z)-5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid.
What is the SMILES notation for (5Z)-5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid?
The canonical SMILES for (5Z)-5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid is CCCCC[C@H](O)C#C[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)O[C@@H]2C[C@H]1O.
What is the InChIKey of (5Z)-5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid?
The InChIKey is TTXYATZQSSMBRM-OAOZXFSVSA-N. The full InChI is InChI=1S/C20H30O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b15-8-/t14-,16+,17+,18+,19+/m0/s1.
What are the key properties of (5Z)-5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid?
(5Z)-5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid has a molecular weight of 350.46 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid is sourced from PubChem (CID 6443867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).