(1S,3R,4R,5R)-4-(3-hydroxybutyl)-5-[(Z)-7-hydroxyhept-2-enyl]cyclopentane-1,3-diol

C16H30O4 — CID 59960770

IUPAC(1S,3R,4R,5R)-4-(3-hydroxybutyl)-5-[(Z)-7-hydroxyhept-2-enyl]cyclopentane-1,3-diol
SMILESCC(O)CC[C@@H]1[C@@H](C/C=C\CCCCO)[C@@H](O)C[C@H]1O
InChIInChI=1S/C16H30O4/c1-12(18)8-9-14-13(15(19)11-16(14)20)7-5-3-2-4-6-10-17/h3,5,12-20H,2,4,6-11H2,1H3/b5-3-/t12?,13-,14-,15+,16-/m1/s1
InChIKeyDHRKWHSKCRJLJV-RTWTXDFESA-N
MW286.41 g/mol
LogP1.61
Rot. Bonds9

About (1S,3R,4R,5R)-4-(3-hydroxybutyl)-5-[(Z)-7-hydroxyhept-2-enyl]cyclopentane-1,3-diol

(1S,3R,4R,5R)-4-(3-hydroxybutyl)-5-[(Z)-7-hydroxyhept-2-enyl]cyclopentane-1,3-diol (PubChem CID 59960770) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is (1S,3R,4R,5R)-4-(3-hydroxybutyl)-5-[(Z)-7-hydroxyhept-2-enyl]cyclopentane-1,3-diol.

Molecular Properties

Compound Name(1S,3R,4R,5R)-4-(3-hydroxybutyl)-5-[(Z)-7-hydroxyhept-2-enyl]cyclopentane-1,3-diol
PubChem CID59960770
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name(1S,3R,4R,5R)-4-(3-hydroxybutyl)-5-[(Z)-7-hydroxyhept-2-enyl]cyclopentane-1,3-diol
SMILESCC(O)CC[C@@H]1[C@@H](C/C=C\CCCCO)[C@@H](O)C[C@H]1O
InChIInChI=1S/C16H30O4/c1-12(18)8-9-14-13(15(19)11-16(14)20)7-5-3-2-4-6-10-17/h3,5,12-20H,2,4,6-11H2,1H3/b5-3-/t12?,13-,14-,15+,16-/m1/s1
InChIKeyDHRKWHSKCRJLJV-RTWTXDFESA-N
XLogP1.61
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 51.61
H-Bond Donors ≤ 54
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 (1S,3R,4R,5R)-4-(3-hydroxybutyl)-5-[(Z)-7-hydroxyhept-2-enyl]cyclopentane-1,3-diol?
The IUPAC name of (1S,3R,4R,5R)-4-(3-hydroxybutyl)-5-[(Z)-7-hydroxyhept-2-enyl]cyclopentane-1,3-diol (CID 59960770) is (1S,3R,4R,5R)-4-(3-hydroxybutyl)-5-[(Z)-7-hydroxyhept-2-enyl]cyclopentane-1,3-diol.
What is the SMILES notation for (1S,3R,4R,5R)-4-(3-hydroxybutyl)-5-[(Z)-7-hydroxyhept-2-enyl]cyclopentane-1,3-diol?
The canonical SMILES for (1S,3R,4R,5R)-4-(3-hydroxybutyl)-5-[(Z)-7-hydroxyhept-2-enyl]cyclopentane-1,3-diol is CC(O)CC[C@@H]1[C@@H](C/C=C\CCCCO)[C@@H](O)C[C@H]1O.
What is the InChIKey of (1S,3R,4R,5R)-4-(3-hydroxybutyl)-5-[(Z)-7-hydroxyhept-2-enyl]cyclopentane-1,3-diol?
The InChIKey is DHRKWHSKCRJLJV-RTWTXDFESA-N. The full InChI is InChI=1S/C16H30O4/c1-12(18)8-9-14-13(15(19)11-16(14)20)7-5-3-2-4-6-10-17/h3,5,12-20H,2,4,6-11H2,1H3/b5-3-/t12?,13-,14-,15+,16-/m1/s1.
What are the key properties of (1S,3R,4R,5R)-4-(3-hydroxybutyl)-5-[(Z)-7-hydroxyhept-2-enyl]cyclopentane-1,3-diol?
(1S,3R,4R,5R)-4-(3-hydroxybutyl)-5-[(Z)-7-hydroxyhept-2-enyl]cyclopentane-1,3-diol has a molecular weight of 286.41 g/mol, XLogP of 1.61, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5R)-4-(3-hydroxybutyl)-5-[(Z)-7-hydroxyhept-2-enyl]cyclopentane-1,3-diol is sourced from PubChem (CID 59960770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).