(4R,5R,6aS)-5-hydroxy-4-(3-hydroxy-3-methyloct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C16H26O4 — CID 91107913

IUPAC(4R,5R,6aS)-5-hydroxy-4-(3-hydroxy-3-methyloct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCCC(C)(O)C=C[C@@H]1C2CC(=O)O[C@H]2C[C@H]1O
InChIInChI=1S/C16H26O4/c1-3-4-5-7-16(2,19)8-6-11-12-9-15(18)20-14(12)10-13(11)17/h6,8,11-14,17,19H,3-5,7,9-10H2,1-2H3/t11-,12?,13-,14+,16?/m1/s1
InChIKeyNIIHXQWNWCEOEC-JCLLTIBYSA-N
MW282.38 g/mol
LogP2.19
Rot. Bonds6

About (4R,5R,6aS)-5-hydroxy-4-(3-hydroxy-3-methyloct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(4R,5R,6aS)-5-hydroxy-4-(3-hydroxy-3-methyloct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 91107913) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (4R,5R,6aS)-5-hydroxy-4-(3-hydroxy-3-methyloct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(4R,5R,6aS)-5-hydroxy-4-(3-hydroxy-3-methyloct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID91107913
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(4R,5R,6aS)-5-hydroxy-4-(3-hydroxy-3-methyloct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCCC(C)(O)C=C[C@@H]1C2CC(=O)O[C@H]2C[C@H]1O
InChIInChI=1S/C16H26O4/c1-3-4-5-7-16(2,19)8-6-11-12-9-15(18)20-14(12)10-13(11)17/h6,8,11-14,17,19H,3-5,7,9-10H2,1-2H3/t11-,12?,13-,14+,16?/m1/s1
InChIKeyNIIHXQWNWCEOEC-JCLLTIBYSA-N
XLogP2.19
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.19
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'}

Analyze (4R,5R,6aS)-5-hydroxy-4-(3-hydroxy-3-methyloct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Launch Full Analysis

Related Compounds

Prostacyclin
CID 5282411
6-Ketoprostaglandin F1 alpha
CID 5280888
Epoprostenol Sodium
CID 6364626
2,3-dinor-6-keto-PGF1alpha
CID 5283084
prostaglandin I2(1-)
CID 24868263
5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 5280427
Prostaglandin I3
CID 5283049
delta(17)-6-Ketoprostaglandin F1alpha
CID 5283117
5,6-Dihydroxyprostaglandin F1
CID 6439819
sodium (5Z)-5-[(3aR,4R,5R)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoate
CID 73346869
(5Z)-5-[(3aR,4R,5R,6aS)-3,3-difluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid
CID 5311226
(5Z)-5-[5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 5462154

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6aS)-5-hydroxy-4-(3-hydroxy-3-methyloct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (4R,5R,6aS)-5-hydroxy-4-(3-hydroxy-3-methyloct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 91107913) is (4R,5R,6aS)-5-hydroxy-4-(3-hydroxy-3-methyloct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (4R,5R,6aS)-5-hydroxy-4-(3-hydroxy-3-methyloct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (4R,5R,6aS)-5-hydroxy-4-(3-hydroxy-3-methyloct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCCC(C)(O)C=C[C@@H]1C2CC(=O)O[C@H]2C[C@H]1O.
What is the InChIKey of (4R,5R,6aS)-5-hydroxy-4-(3-hydroxy-3-methyloct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is NIIHXQWNWCEOEC-JCLLTIBYSA-N. The full InChI is InChI=1S/C16H26O4/c1-3-4-5-7-16(2,19)8-6-11-12-9-15(18)20-14(12)10-13(11)17/h6,8,11-14,17,19H,3-5,7,9-10H2,1-2H3/t11-,12?,13-,14+,16?/m1/s1.
What are the key properties of (4R,5R,6aS)-5-hydroxy-4-(3-hydroxy-3-methyloct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(4R,5R,6aS)-5-hydroxy-4-(3-hydroxy-3-methyloct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 282.38 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6aS)-5-hydroxy-4-(3-hydroxy-3-methyloct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 91107913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).