(1R,3S,4R,5R)-4-(7,8-dihydroxyoct-2-enyl)-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol

C21H38O5 — CID 70213423

IUPAC(1R,3S,4R,5R)-4-(7,8-dihydroxyoct-2-enyl)-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol
SMILESCCCCC[C@H](O)C=C[C@@H]1[C@@H](CC=CCCCC(O)CO)[C@@H](O)C[C@H]1O
InChIInChI=1S/C21H38O5/c1-2-3-6-9-16(23)12-13-19-18(20(25)14-21(19)26)11-8-5-4-7-10-17(24)15-22/h5,8,12-13,16-26H,2-4,6-7,9-11,14-15H2,1H3/t16-,17?,18+,19+,20-,21+/m0/s1
InChIKeyVNTDVZNCXNTXKS-DTUSPMKXSA-N
MW370.53 g/mol
LogP2.31
Rot. Bonds13

About (1R,3S,4R,5R)-4-(7,8-dihydroxyoct-2-enyl)-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol

(1R,3S,4R,5R)-4-(7,8-dihydroxyoct-2-enyl)-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol (PubChem CID 70213423) has the molecular formula C21H38O5 and a molecular weight of 370.53 g/mol. Its IUPAC name is (1R,3S,4R,5R)-4-(7,8-dihydroxyoct-2-enyl)-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol.

Molecular Properties

Compound Name(1R,3S,4R,5R)-4-(7,8-dihydroxyoct-2-enyl)-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol
PubChem CID70213423
Molecular FormulaC21H38O5
Molecular Weight370.53 g/mol
Exact Mass370.27
IUPAC Name(1R,3S,4R,5R)-4-(7,8-dihydroxyoct-2-enyl)-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol
SMILESCCCCC[C@H](O)C=C[C@@H]1[C@@H](CC=CCCCC(O)CO)[C@@H](O)C[C@H]1O
InChIInChI=1S/C21H38O5/c1-2-3-6-9-16(23)12-13-19-18(20(25)14-21(19)26)11-8-5-4-7-10-17(24)15-22/h5,8,12-13,16-26H,2-4,6-7,9-11,14-15H2,1H3/t16-,17?,18+,19+,20-,21+/m0/s1
InChIKeyVNTDVZNCXNTXKS-DTUSPMKXSA-N
XLogP2.31
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 52.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

2,3-dihydroxypropyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 171149062
7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 134688226
(E)-7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042160
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 67853576
(E)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 22795415
(E)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 133126547
(Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 10522105
(Z)-7-[(1S,2S,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 139593376
7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoic acid
CID 54213053
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N,N-dimethylhept-5-enamide
CID 5283075
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]-1-hydroxyhept-5-en-2-one
CID 70157531
(Z)-9-[(1R,2R,3S,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]non-7-enoic acid
CID 35022708

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,5R)-4-(7,8-dihydroxyoct-2-enyl)-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol?
The IUPAC name of (1R,3S,4R,5R)-4-(7,8-dihydroxyoct-2-enyl)-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol (CID 70213423) is (1R,3S,4R,5R)-4-(7,8-dihydroxyoct-2-enyl)-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol.
What is the SMILES notation for (1R,3S,4R,5R)-4-(7,8-dihydroxyoct-2-enyl)-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol?
The canonical SMILES for (1R,3S,4R,5R)-4-(7,8-dihydroxyoct-2-enyl)-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol is CCCCC[C@H](O)C=C[C@@H]1[C@@H](CC=CCCCC(O)CO)[C@@H](O)C[C@H]1O.
What is the InChIKey of (1R,3S,4R,5R)-4-(7,8-dihydroxyoct-2-enyl)-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol?
The InChIKey is VNTDVZNCXNTXKS-DTUSPMKXSA-N. The full InChI is InChI=1S/C21H38O5/c1-2-3-6-9-16(23)12-13-19-18(20(25)14-21(19)26)11-8-5-4-7-10-17(24)15-22/h5,8,12-13,16-26H,2-4,6-7,9-11,14-15H2,1H3/t16-,17?,18+,19+,20-,21+/m0/s1.
What are the key properties of (1R,3S,4R,5R)-4-(7,8-dihydroxyoct-2-enyl)-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol?
(1R,3S,4R,5R)-4-(7,8-dihydroxyoct-2-enyl)-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol has a molecular weight of 370.53 g/mol, XLogP of 2.31, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,5R)-4-(7,8-dihydroxyoct-2-enyl)-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol is sourced from PubChem (CID 70213423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).