1-[(1R,2S,3R,5S)-2-[heptyl(methyl)amino]-3,5-bis(phenylmethoxy)cyclopentyl]oxy-2-methylheptan-2-ol

C35H55NO4 — CID 70583260

IUPAC1-[(1R,2S,3R,5S)-2-[heptyl(methyl)amino]-3,5-bis(phenylmethoxy)cyclopentyl]oxy-2-methylheptan-2-ol
SMILESCCCCCCCN(C)[C@@H]1[C@@H](OCC(C)(O)CCCCC)[C@@H](OCc2ccccc2)C[C@H]1OCc1ccccc1
InChIInChI=1S/C35H55NO4/c1-5-7-9-10-18-24-36(4)33-31(38-26-29-19-13-11-14-20-29)25-32(39-27-30-21-15-12-16-22-30)34(33)40-28-35(3,37)23-17-8-6-2/h11-16,19-22,31-34,37H,5-10,17-18,23-28H2,1-4H3/t31-,32+,33+,34+,35?/m1/s1
InChIKeyFVGUKSZGSVRREY-VQXGLFPXSA-N
MW553.83 g/mol
LogP7.55
Rot. Bonds20

About 1-[(1R,2S,3R,5S)-2-[heptyl(methyl)amino]-3,5-bis(phenylmethoxy)cyclopentyl]oxy-2-methylheptan-2-ol

1-[(1R,2S,3R,5S)-2-[heptyl(methyl)amino]-3,5-bis(phenylmethoxy)cyclopentyl]oxy-2-methylheptan-2-ol (PubChem CID 70583260) has the molecular formula C35H55NO4 and a molecular weight of 553.83 g/mol. Its IUPAC name is 1-[(1R,2S,3R,5S)-2-[heptyl(methyl)amino]-3,5-bis(phenylmethoxy)cyclopentyl]oxy-2-methylheptan-2-ol.

Molecular Properties

Compound Name1-[(1R,2S,3R,5S)-2-[heptyl(methyl)amino]-3,5-bis(phenylmethoxy)cyclopentyl]oxy-2-methylheptan-2-ol
PubChem CID70583260
Molecular FormulaC35H55NO4
Molecular Weight553.83 g/mol
Exact Mass553.41
IUPAC Name1-[(1R,2S,3R,5S)-2-[heptyl(methyl)amino]-3,5-bis(phenylmethoxy)cyclopentyl]oxy-2-methylheptan-2-ol
SMILESCCCCCCCN(C)[C@@H]1[C@@H](OCC(C)(O)CCCCC)[C@@H](OCc2ccccc2)C[C@H]1OCc1ccccc1
InChIInChI=1S/C35H55NO4/c1-5-7-9-10-18-24-36(4)33-31(38-26-29-19-13-11-14-20-29)25-32(39-27-30-21-15-12-16-22-30)34(33)40-28-35(3,37)23-17-8-6-2/h11-16,19-22,31-34,37H,5-10,17-18,23-28H2,1-4H3/t31-,32+,33+,34+,35?/m1/s1
InChIKeyFVGUKSZGSVRREY-VQXGLFPXSA-N
XLogP7.55
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.83
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R,5S)-2-heptoxy-N-methyl-N-nonyl-3,5-bis(phenylmethoxy)cyclopentan-1-amine
CID 70583794
ethyl 6-[methyl-[(1S,2R,3S,5R)-2-octoxy-3,5-bis(phenylmethoxy)cyclopentyl]amino]hexanoate
CID 70583302
tert-butyl N-[(1R,2S,3R,5S)-2-(2-hydroxyheptoxy)-3,5-bis(phenylmethoxy)cyclopentyl]-N-methylcarbamate
CID 70584821
(1R,2S,3R,5S)-N-methyl-2-pentoxy-3,5-bis(phenylmethoxy)cyclopentan-1-amine
CID 70586172
(1R,2S,3S,4R,6R)-2,3,4,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11756568
(1S,3R,4S,5R)-4-heptoxy-5-[methyl(nonyl)amino]cyclopentane-1,3-diol
CID 70583774
azane;[(1R)-2-methylcyclopropyl]oxymethylbenzene
CID 66809677
2-methyl-2-phenylmethoxycarbonylundecanoic acid
CID 150503047
(1R,2R,3R,5S)-5-methyl-2,3-bis(phenylmethoxy)cyclohexan-1-ol
CID 59979356
[(1R,2R)-2-methoxycyclopropyl]oxymethylbenzene
CID 163224715
dodecylperoxymethylbenzene
CID 88509810
5-hydroxy-5-phenylmethoxyoctadecanoic acid
CID 101300117

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3R,5S)-2-[heptyl(methyl)amino]-3,5-bis(phenylmethoxy)cyclopentyl]oxy-2-methylheptan-2-ol?
The IUPAC name of 1-[(1R,2S,3R,5S)-2-[heptyl(methyl)amino]-3,5-bis(phenylmethoxy)cyclopentyl]oxy-2-methylheptan-2-ol (CID 70583260) is 1-[(1R,2S,3R,5S)-2-[heptyl(methyl)amino]-3,5-bis(phenylmethoxy)cyclopentyl]oxy-2-methylheptan-2-ol.
What is the SMILES notation for 1-[(1R,2S,3R,5S)-2-[heptyl(methyl)amino]-3,5-bis(phenylmethoxy)cyclopentyl]oxy-2-methylheptan-2-ol?
The canonical SMILES for 1-[(1R,2S,3R,5S)-2-[heptyl(methyl)amino]-3,5-bis(phenylmethoxy)cyclopentyl]oxy-2-methylheptan-2-ol is CCCCCCCN(C)[C@@H]1[C@@H](OCC(C)(O)CCCCC)[C@@H](OCc2ccccc2)C[C@H]1OCc1ccccc1.
What is the InChIKey of 1-[(1R,2S,3R,5S)-2-[heptyl(methyl)amino]-3,5-bis(phenylmethoxy)cyclopentyl]oxy-2-methylheptan-2-ol?
The InChIKey is FVGUKSZGSVRREY-VQXGLFPXSA-N. The full InChI is InChI=1S/C35H55NO4/c1-5-7-9-10-18-24-36(4)33-31(38-26-29-19-13-11-14-20-29)25-32(39-27-30-21-15-12-16-22-30)34(33)40-28-35(3,37)23-17-8-6-2/h11-16,19-22,31-34,37H,5-10,17-18,23-28H2,1-4H3/t31-,32+,33+,34+,35?/m1/s1.
What are the key properties of 1-[(1R,2S,3R,5S)-2-[heptyl(methyl)amino]-3,5-bis(phenylmethoxy)cyclopentyl]oxy-2-methylheptan-2-ol?
1-[(1R,2S,3R,5S)-2-[heptyl(methyl)amino]-3,5-bis(phenylmethoxy)cyclopentyl]oxy-2-methylheptan-2-ol has a molecular weight of 553.83 g/mol, XLogP of 7.55, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3R,5S)-2-[heptyl(methyl)amino]-3,5-bis(phenylmethoxy)cyclopentyl]oxy-2-methylheptan-2-ol is sourced from PubChem (CID 70583260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).