cis-(1R,3S)-4-[(Z)-7-hydroxyhept-2-enyl]-5-[(E)-6-hydroxyoct-2-enyl]cyclopentane-1,3-diol

C20H36O4 — CID 70117456

IUPACcis-(1R,3S)-4-[(Z)-7-hydroxyhept-2-enyl]-5-[(E)-6-hydroxyoct-2-enyl]cyclopentane-1,3-diol
SMILESCCC(O)CC/C=C/CC1C(C/C=C\CCCCO)[C@@H](O)C[C@H]1O
InChIInChI=1S/C20H36O4/c1-2-16(22)11-7-6-9-13-18-17(19(23)15-20(18)24)12-8-4-3-5-10-14-21/h4,6,8-9,16-24H,2-3,5,7,10-15H2,1H3/b8-4-,9-6+/t16?,17?,18?,19-,20+/m0/s1
InChIKeyQNZZDECCHJPPRE-LYORTMMLSA-N
MW340.50 g/mol
LogP2.95
Rot. Bonds12

About cis-(1R,3S)-4-[(Z)-7-hydroxyhept-2-enyl]-5-[(E)-6-hydroxyoct-2-enyl]cyclopentane-1,3-diol

cis-(1R,3S)-4-[(Z)-7-hydroxyhept-2-enyl]-5-[(E)-6-hydroxyoct-2-enyl]cyclopentane-1,3-diol (PubChem CID 70117456) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is cis-(1R,3S)-4-[(Z)-7-hydroxyhept-2-enyl]-5-[(E)-6-hydroxyoct-2-enyl]cyclopentane-1,3-diol.

Molecular Properties

Compound Namecis-(1R,3S)-4-[(Z)-7-hydroxyhept-2-enyl]-5-[(E)-6-hydroxyoct-2-enyl]cyclopentane-1,3-diol
PubChem CID70117456
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Namecis-(1R,3S)-4-[(Z)-7-hydroxyhept-2-enyl]-5-[(E)-6-hydroxyoct-2-enyl]cyclopentane-1,3-diol
SMILESCCC(O)CC/C=C/CC1C(C/C=C\CCCCO)[C@@H](O)C[C@H]1O
InChIInChI=1S/C20H36O4/c1-2-16(22)11-7-6-9-13-18-17(19(23)15-20(18)24)12-8-4-3-5-10-14-21/h4,6,8-9,16-24H,2-3,5,7,10-15H2,1H3/b8-4-,9-6+/t16?,17?,18?,19-,20+/m0/s1
InChIKeyQNZZDECCHJPPRE-LYORTMMLSA-N
XLogP2.95
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 52.95
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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Related Compounds

4-[(E)-7-hydroxyhept-2-enyl]-5-[(E)-3-hydroxyoct-6-enyl]cyclopentane-1,3-diol
CID 20670097
cis-(1S,3R)-4-[(Z)-hept-2-enyl]-5-(2-hydroxybutyl)cyclopentane-1,3-diol
CID 67572759
CID 58960283
CID 58960283
4-(2-hydroxybutyl)-5-(7-hydroxyhept-6-enyl)cyclopentane-1,3-diol
CID 70115858
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxydecyl]cyclopentyl]hept-5-enoic acid
CID 70827516
4-[(Z)-hept-2-enyl]-5-(3-hydroxy-5-phenylpentyl)cyclopentane-1,3-diol
CID 91525648
(E)-7-[2-[(E)-3,8-dihydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 154825399
(1R,3S,4R,5R)-4-(7,8-dihydroxyoct-2-enyl)-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol
CID 70213423
(3S)-3-(4-fluoro-3-hydroxyoctyl)-2-[(Z)-hept-2-enyl]-4-methylcyclopentan-1-ol
CID 59963488
(Z)-dodec-6-ene-1,3-diol
CID 10488272
4-[(E)-3-methylhex-1-enyl]-5-[(E)-oct-2-enyl]cyclopentane-1,3-diol
CID 20612560
(5R)-heptane-1,5-diol
CID 170849468

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-4-[(Z)-7-hydroxyhept-2-enyl]-5-[(E)-6-hydroxyoct-2-enyl]cyclopentane-1,3-diol?
The IUPAC name of cis-(1R,3S)-4-[(Z)-7-hydroxyhept-2-enyl]-5-[(E)-6-hydroxyoct-2-enyl]cyclopentane-1,3-diol (CID 70117456) is cis-(1R,3S)-4-[(Z)-7-hydroxyhept-2-enyl]-5-[(E)-6-hydroxyoct-2-enyl]cyclopentane-1,3-diol.
What is the SMILES notation for cis-(1R,3S)-4-[(Z)-7-hydroxyhept-2-enyl]-5-[(E)-6-hydroxyoct-2-enyl]cyclopentane-1,3-diol?
The canonical SMILES for cis-(1R,3S)-4-[(Z)-7-hydroxyhept-2-enyl]-5-[(E)-6-hydroxyoct-2-enyl]cyclopentane-1,3-diol is CCC(O)CC/C=C/CC1C(C/C=C\CCCCO)[C@@H](O)C[C@H]1O.
What is the InChIKey of cis-(1R,3S)-4-[(Z)-7-hydroxyhept-2-enyl]-5-[(E)-6-hydroxyoct-2-enyl]cyclopentane-1,3-diol?
The InChIKey is QNZZDECCHJPPRE-LYORTMMLSA-N. The full InChI is InChI=1S/C20H36O4/c1-2-16(22)11-7-6-9-13-18-17(19(23)15-20(18)24)12-8-4-3-5-10-14-21/h4,6,8-9,16-24H,2-3,5,7,10-15H2,1H3/b8-4-,9-6+/t16?,17?,18?,19-,20+/m0/s1.
What are the key properties of cis-(1R,3S)-4-[(Z)-7-hydroxyhept-2-enyl]-5-[(E)-6-hydroxyoct-2-enyl]cyclopentane-1,3-diol?
cis-(1R,3S)-4-[(Z)-7-hydroxyhept-2-enyl]-5-[(E)-6-hydroxyoct-2-enyl]cyclopentane-1,3-diol has a molecular weight of 340.50 g/mol, XLogP of 2.95, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-4-[(Z)-7-hydroxyhept-2-enyl]-5-[(E)-6-hydroxyoct-2-enyl]cyclopentane-1,3-diol is sourced from PubChem (CID 70117456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).