(Z)-5-[(1S,3aS,6R,6aS)-6-hydroxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl]pent-4-enoic acid

C12H16O5 — CID 11172501

IUPAC(Z)-5-[(1S,3aS,6R,6aS)-6-hydroxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl]pent-4-enoic acid
SMILESO=C(O)CC/C=C\[C@@H]1OC(=O)[C@H]2CC[C@@H](O)[C@@H]12
InChIInChI=1S/C12H16O5/c13-8-6-5-7-11(8)9(17-12(7)16)3-1-2-4-10(14)15/h1,3,7-9,11,13H,2,4-6H2,(H,14,15)/b3-1-/t7-,8+,9-,11-/m0/s1
InChIKeyMBJGXBXSSPCMDR-XBCXFSRYSA-N
MW240.25 g/mol
LogP0.72
Rot. Bonds4

About (Z)-5-[(1S,3aS,6R,6aS)-6-hydroxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl]pent-4-enoic acid

(Z)-5-[(1S,3aS,6R,6aS)-6-hydroxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl]pent-4-enoic acid (PubChem CID 11172501) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is (Z)-5-[(1S,3aS,6R,6aS)-6-hydroxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl]pent-4-enoic acid.

Molecular Properties

Compound Name(Z)-5-[(1S,3aS,6R,6aS)-6-hydroxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl]pent-4-enoic acid
PubChem CID11172501
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name(Z)-5-[(1S,3aS,6R,6aS)-6-hydroxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl]pent-4-enoic acid
SMILESO=C(O)CC/C=C\[C@@H]1OC(=O)[C@H]2CC[C@@H](O)[C@@H]12
InChIInChI=1S/C12H16O5/c13-8-6-5-7-11(8)9(17-12(7)16)3-1-2-4-10(14)15/h1,3,7-9,11,13H,2,4-6H2,(H,14,15)/b3-1-/t7-,8+,9-,11-/m0/s1
InChIKeyMBJGXBXSSPCMDR-XBCXFSRYSA-N
XLogP0.72
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,6Beta-Dihydro PGI2
CID 91746207
6alpha-PGI1
CID 35024150
Bacillariolide II
CID 10958067
Bacillariolide III
CID 12137321
(3aR,5R,6aR)-5-hydroxy-6-(2-hydroxyethylidene)-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]furan-3-one
CID 163089143
Dihomo-prostaglandin I(2)
CID 6438828
5,6-Dihydroprostacyclin
CID 6441087
(3aR,4R,5R,6aS)-Hexahydro-5-hydroxy-4-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-cyclopenta[b]furan-2-one
CID 12895812
prostaglandin I2 15-methyl ether
CID 44144497
6beta-Pgi1
CID 5283108
Dihomo-PGI2
CID 42607297
PGI1, 6beta
CID 53394230

Frequently Asked Questions

What is the IUPAC name of (Z)-5-[(1S,3aS,6R,6aS)-6-hydroxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl]pent-4-enoic acid?
The IUPAC name of (Z)-5-[(1S,3aS,6R,6aS)-6-hydroxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl]pent-4-enoic acid (CID 11172501) is (Z)-5-[(1S,3aS,6R,6aS)-6-hydroxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl]pent-4-enoic acid.
What is the SMILES notation for (Z)-5-[(1S,3aS,6R,6aS)-6-hydroxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl]pent-4-enoic acid?
The canonical SMILES for (Z)-5-[(1S,3aS,6R,6aS)-6-hydroxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl]pent-4-enoic acid is O=C(O)CC/C=C\[C@@H]1OC(=O)[C@H]2CC[C@@H](O)[C@@H]12.
What is the InChIKey of (Z)-5-[(1S,3aS,6R,6aS)-6-hydroxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl]pent-4-enoic acid?
The InChIKey is MBJGXBXSSPCMDR-XBCXFSRYSA-N. The full InChI is InChI=1S/C12H16O5/c13-8-6-5-7-11(8)9(17-12(7)16)3-1-2-4-10(14)15/h1,3,7-9,11,13H,2,4-6H2,(H,14,15)/b3-1-/t7-,8+,9-,11-/m0/s1.
What are the key properties of (Z)-5-[(1S,3aS,6R,6aS)-6-hydroxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl]pent-4-enoic acid?
(Z)-5-[(1S,3aS,6R,6aS)-6-hydroxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl]pent-4-enoic acid has a molecular weight of 240.25 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-[(1S,3aS,6R,6aS)-6-hydroxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl]pent-4-enoic acid is sourced from PubChem (CID 11172501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).