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

C21H32O5 — CID 15942844

IUPAC(5E)-5-[(3aR,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxynon-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
SMILESCCCCCC[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/C21H32O5/c1-2-3-4-5-8-15(22)11-12-17-18-13-16(9-6-7-10-21(24)25)26-20(18)14-19(17)23/h9,15,17-20,22-23H,2-8,10,13-14H2,1H3,(H,24,25)/b16-9+/t15-,17+,18+,19+,20-/m0/s1
InChIKeyISAAQMOZPABSRD-GGKIBOSSSA-N
MW364.48 g/mol
LogP3.25
Rot. Bonds9

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

(5E)-5-[(3aR,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxynon-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid (PubChem CID 15942844) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is (5E)-5-[(3aR,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxynon-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid.

Molecular Properties

Compound Name(5E)-5-[(3aR,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxynon-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
PubChem CID15942844
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name(5E)-5-[(3aR,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxynon-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
SMILESCCCCCC[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/C21H32O5/c1-2-3-4-5-8-15(22)11-12-17-18-13-16(9-6-7-10-21(24)25)26-20(18)14-19(17)23/h9,15,17-20,22-23H,2-8,10,13-14H2,1H3,(H,24,25)/b16-9+/t15-,17+,18+,19+,20-/m0/s1
InChIKeyISAAQMOZPABSRD-GGKIBOSSSA-N
XLogP3.25
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.25
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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Related Compounds

5-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-7-bicyclo[4.2.0]octanylidene]pentanoic acid
CID 57194028
5-[5-hydroxy-4-(3-methoxycarbonyloxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 123903917
sodium (5Z)-5-[(3aR,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
CID 23679085
(5Z)-5-[(1R,2R,3S,6R)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid
CID 67932687
(4E)-4-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxynon-1-ynyl)-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 18604231
(5Z)-5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 5283049
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid
CID 22791592
7-[(1S,2R,3S)-3-hydroxy-2-[(3R)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid
CID 22791574
3-[[3-hydroxy-2-(3-hydroxydodec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid
CID 54205006
(5Z)-5-[(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 118474353
(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 175047112
5-[(3aS,4R)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 54496112

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3aR,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxynon-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid?
The IUPAC name of (5E)-5-[(3aR,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxynon-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid (CID 15942844) is (5E)-5-[(3aR,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxynon-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid.
What is the SMILES notation for (5E)-5-[(3aR,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxynon-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid?
The canonical SMILES for (5E)-5-[(3aR,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxynon-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid is CCCCCC[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 (5E)-5-[(3aR,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxynon-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid?
The InChIKey is ISAAQMOZPABSRD-GGKIBOSSSA-N. The full InChI is InChI=1S/C21H32O5/c1-2-3-4-5-8-15(22)11-12-17-18-13-16(9-6-7-10-21(24)25)26-20(18)14-19(17)23/h9,15,17-20,22-23H,2-8,10,13-14H2,1H3,(H,24,25)/b16-9+/t15-,17+,18+,19+,20-/m0/s1.
What are the key properties of (5E)-5-[(3aR,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxynon-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid?
(5E)-5-[(3aR,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxynon-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid has a molecular weight of 364.48 g/mol, XLogP of 3.25, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3aR,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxynon-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid is sourced from PubChem (CID 15942844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).