(1S,3R,4S,5R)-4-[heptyl(methyl)amino]-5-(2-hydroxyheptoxy)cyclopentane-1,3-diol

C20H41NO4 — CID 70583370

IUPAC(1S,3R,4S,5R)-4-[heptyl(methyl)amino]-5-(2-hydroxyheptoxy)cyclopentane-1,3-diol
SMILESCCCCCCCN(C)[C@@H]1[C@@H](OCC(O)CCCCC)[C@@H](O)C[C@H]1O
InChIInChI=1S/C20H41NO4/c1-4-6-8-9-11-13-21(3)19-17(23)14-18(24)20(19)25-15-16(22)12-10-7-5-2/h16-20,22-24H,4-15H2,1-3H3/t16?,17-,18+,19+,20+/m1/s1
InChIKeySCHGNKFJAPKEEH-AIPWLVHISA-N
MW359.55 g/mol
LogP2.71
Rot. Bonds14

About (1S,3R,4S,5R)-4-[heptyl(methyl)amino]-5-(2-hydroxyheptoxy)cyclopentane-1,3-diol

(1S,3R,4S,5R)-4-[heptyl(methyl)amino]-5-(2-hydroxyheptoxy)cyclopentane-1,3-diol (PubChem CID 70583370) has the molecular formula C20H41NO4 and a molecular weight of 359.55 g/mol. Its IUPAC name is (1S,3R,4S,5R)-4-[heptyl(methyl)amino]-5-(2-hydroxyheptoxy)cyclopentane-1,3-diol.

Molecular Properties

Compound Name(1S,3R,4S,5R)-4-[heptyl(methyl)amino]-5-(2-hydroxyheptoxy)cyclopentane-1,3-diol
PubChem CID70583370
Molecular FormulaC20H41NO4
Molecular Weight359.55 g/mol
Exact Mass359.30
IUPAC Name(1S,3R,4S,5R)-4-[heptyl(methyl)amino]-5-(2-hydroxyheptoxy)cyclopentane-1,3-diol
SMILESCCCCCCCN(C)[C@@H]1[C@@H](OCC(O)CCCCC)[C@@H](O)C[C@H]1O
InChIInChI=1S/C20H41NO4/c1-4-6-8-9-11-13-21(3)19-17(23)14-18(24)20(19)25-15-16(22)12-10-7-5-2/h16-20,22-24H,4-15H2,1-3H3/t16?,17-,18+,19+,20+/m1/s1
InChIKeySCHGNKFJAPKEEH-AIPWLVHISA-N
XLogP2.71
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.55
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1S,3R,4S,5R)-4-heptoxy-5-[methyl(nonyl)amino]cyclopentane-1,3-diol
CID 70583774
3,5-dimethyl-2-[methyl(pentyl)amino]cyclohexan-1-ol
CID 64751671
1-[2-hydroxyhexadecyl(methyl)amino]hexadecan-2-ol
CID 139658623
1-[6-[2-hydroxynonyl(methyl)amino]hexyl-methylamino]nonan-2-ol
CID 21332463
tert-butyl N-[(1R,2S,3R,5S)-2-(2-hydroxyheptoxy)-3,5-bis(phenylmethoxy)cyclopentyl]-N-methylcarbamate
CID 70584821
1-[2-(2-hydroxydodecoxy)ethoxy]dodecan-2-ol
CID 11796902
nonacosane-7,20-diol
CID 174949468
(7R)-hexatriacontan-7-ol
CID 88529159
icosan-9-ol
CID 11983377
tetracosan-6-ol
CID 154265400
tetratetracontan-22-ol
CID 91434437
icosan-6-ol
CID 19931277

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,5R)-4-[heptyl(methyl)amino]-5-(2-hydroxyheptoxy)cyclopentane-1,3-diol?
The IUPAC name of (1S,3R,4S,5R)-4-[heptyl(methyl)amino]-5-(2-hydroxyheptoxy)cyclopentane-1,3-diol (CID 70583370) is (1S,3R,4S,5R)-4-[heptyl(methyl)amino]-5-(2-hydroxyheptoxy)cyclopentane-1,3-diol.
What is the SMILES notation for (1S,3R,4S,5R)-4-[heptyl(methyl)amino]-5-(2-hydroxyheptoxy)cyclopentane-1,3-diol?
The canonical SMILES for (1S,3R,4S,5R)-4-[heptyl(methyl)amino]-5-(2-hydroxyheptoxy)cyclopentane-1,3-diol is CCCCCCCN(C)[C@@H]1[C@@H](OCC(O)CCCCC)[C@@H](O)C[C@H]1O.
What is the InChIKey of (1S,3R,4S,5R)-4-[heptyl(methyl)amino]-5-(2-hydroxyheptoxy)cyclopentane-1,3-diol?
The InChIKey is SCHGNKFJAPKEEH-AIPWLVHISA-N. The full InChI is InChI=1S/C20H41NO4/c1-4-6-8-9-11-13-21(3)19-17(23)14-18(24)20(19)25-15-16(22)12-10-7-5-2/h16-20,22-24H,4-15H2,1-3H3/t16?,17-,18+,19+,20+/m1/s1.
What are the key properties of (1S,3R,4S,5R)-4-[heptyl(methyl)amino]-5-(2-hydroxyheptoxy)cyclopentane-1,3-diol?
(1S,3R,4S,5R)-4-[heptyl(methyl)amino]-5-(2-hydroxyheptoxy)cyclopentane-1,3-diol has a molecular weight of 359.55 g/mol, XLogP of 2.71, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,5R)-4-[heptyl(methyl)amino]-5-(2-hydroxyheptoxy)cyclopentane-1,3-diol is sourced from PubChem (CID 70583370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).