(1R,3R,4R,5R)-4-[(3S)-3-(3-ethylcyclobutyl)-3-hydroxyprop-1-enyl]-5-(7-hydroxyheptyl)cyclopentane-1,3-diol

C21H38O4 — CID 57160548

IUPAC(1R,3R,4R,5R)-4-[(3S)-3-(3-ethylcyclobutyl)-3-hydroxyprop-1-enyl]-5-(7-hydroxyheptyl)cyclopentane-1,3-diol
SMILESCCC1CC([C@H](O)C=C[C@@H]2[C@@H](CCCCCCCO)[C@H](O)C[C@H]2O)C1
InChIInChI=1S/C21H38O4/c1-2-15-12-16(13-15)19(23)10-9-18-17(20(24)14-21(18)25)8-6-4-3-5-7-11-22/h9-10,15-25H,2-8,11-14H2,1H3/t15?,16?,17-,18-,19-,20-,21-/m1/s1
InChIKeySKNDZFOMCGKREN-DDDIYJFDSA-N
MW354.53 g/mol
LogP3.03
Rot. Bonds11

About (1R,3R,4R,5R)-4-[(3S)-3-(3-ethylcyclobutyl)-3-hydroxyprop-1-enyl]-5-(7-hydroxyheptyl)cyclopentane-1,3-diol

(1R,3R,4R,5R)-4-[(3S)-3-(3-ethylcyclobutyl)-3-hydroxyprop-1-enyl]-5-(7-hydroxyheptyl)cyclopentane-1,3-diol (PubChem CID 57160548) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is (1R,3R,4R,5R)-4-[(3S)-3-(3-ethylcyclobutyl)-3-hydroxyprop-1-enyl]-5-(7-hydroxyheptyl)cyclopentane-1,3-diol.

Molecular Properties

Compound Name(1R,3R,4R,5R)-4-[(3S)-3-(3-ethylcyclobutyl)-3-hydroxyprop-1-enyl]-5-(7-hydroxyheptyl)cyclopentane-1,3-diol
PubChem CID57160548
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name(1R,3R,4R,5R)-4-[(3S)-3-(3-ethylcyclobutyl)-3-hydroxyprop-1-enyl]-5-(7-hydroxyheptyl)cyclopentane-1,3-diol
SMILESCCC1CC([C@H](O)C=C[C@@H]2[C@@H](CCCCCCCO)[C@H](O)C[C@H]2O)C1
InChIInChI=1S/C21H38O4/c1-2-15-12-16(13-15)19(23)10-9-18-17(20(24)14-21(18)25)8-6-4-3-5-7-11-22/h9-10,15-25H,2-8,11-14H2,1H3/t15?,16?,17-,18-,19-,20-,21-/m1/s1
InChIKeySKNDZFOMCGKREN-DDDIYJFDSA-N
XLogP3.03
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 53.03
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

7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(2-hydroxyethyl)heptanamide
CID 54761722
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]cyclopentyl]heptanoic acid
CID 18650345
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 35022353
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 131706835
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 11164145
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 122176725
5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]pentanoic acid
CID 171116154
(2R,3R,4R)-3-[(E,3S)-3-(3-bicyclo[3.2.0]heptanyl)-3-hydroxyprop-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one
CID 70626088
7-[(1R,2R,3R,5S)-2-[(Z,3S,7R)-3,7-dihydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 125183255
8-[(1R,2R,3R,5S)-2-[(E)-3,4-dihydroxydec-1-enyl]-3,5-dihydroxycyclopentyl]-1-hydroxyoctan-2-one
CID 70597333
(1S,3R,4R,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-(7-hydroxyheptyl)cyclopentane-1,3-diol
CID 54040042
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-7-methylocta-1,6-dienyl]cyclopentyl]heptanoic acid
CID 22817093

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,5R)-4-[(3S)-3-(3-ethylcyclobutyl)-3-hydroxyprop-1-enyl]-5-(7-hydroxyheptyl)cyclopentane-1,3-diol?
The IUPAC name of (1R,3R,4R,5R)-4-[(3S)-3-(3-ethylcyclobutyl)-3-hydroxyprop-1-enyl]-5-(7-hydroxyheptyl)cyclopentane-1,3-diol (CID 57160548) is (1R,3R,4R,5R)-4-[(3S)-3-(3-ethylcyclobutyl)-3-hydroxyprop-1-enyl]-5-(7-hydroxyheptyl)cyclopentane-1,3-diol.
What is the SMILES notation for (1R,3R,4R,5R)-4-[(3S)-3-(3-ethylcyclobutyl)-3-hydroxyprop-1-enyl]-5-(7-hydroxyheptyl)cyclopentane-1,3-diol?
The canonical SMILES for (1R,3R,4R,5R)-4-[(3S)-3-(3-ethylcyclobutyl)-3-hydroxyprop-1-enyl]-5-(7-hydroxyheptyl)cyclopentane-1,3-diol is CCC1CC([C@H](O)C=C[C@@H]2[C@@H](CCCCCCCO)[C@H](O)C[C@H]2O)C1.
What is the InChIKey of (1R,3R,4R,5R)-4-[(3S)-3-(3-ethylcyclobutyl)-3-hydroxyprop-1-enyl]-5-(7-hydroxyheptyl)cyclopentane-1,3-diol?
The InChIKey is SKNDZFOMCGKREN-DDDIYJFDSA-N. The full InChI is InChI=1S/C21H38O4/c1-2-15-12-16(13-15)19(23)10-9-18-17(20(24)14-21(18)25)8-6-4-3-5-7-11-22/h9-10,15-25H,2-8,11-14H2,1H3/t15?,16?,17-,18-,19-,20-,21-/m1/s1.
What are the key properties of (1R,3R,4R,5R)-4-[(3S)-3-(3-ethylcyclobutyl)-3-hydroxyprop-1-enyl]-5-(7-hydroxyheptyl)cyclopentane-1,3-diol?
(1R,3R,4R,5R)-4-[(3S)-3-(3-ethylcyclobutyl)-3-hydroxyprop-1-enyl]-5-(7-hydroxyheptyl)cyclopentane-1,3-diol has a molecular weight of 354.53 g/mol, XLogP of 3.03, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,5R)-4-[(3S)-3-(3-ethylcyclobutyl)-3-hydroxyprop-1-enyl]-5-(7-hydroxyheptyl)cyclopentane-1,3-diol is sourced from PubChem (CID 57160548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).