(1S,2S,3S,4R,5R,6S)-2-(butylamino)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol

C38H45NO5 — CID 11734665

IUPAC(1S,2S,3S,4R,5R,6S)-2-(butylamino)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
SMILESCCCCN[C@H]1[C@H](O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C38H45NO5/c1-2-3-24-39-33-34(40)36(42-26-30-18-10-5-11-19-30)38(44-28-32-22-14-7-15-23-32)37(43-27-31-20-12-6-13-21-31)35(33)41-25-29-16-8-4-9-17-29/h4-23,33-40H,2-3,24-28H2,1H3/t33-,34-,35-,36-,37+,38+/m0/s1
InChIKeyVNJLZTFRIWSZHJ-AEKIIXOMSA-N
MW595.78 g/mol
LogP6.46
Rot. Bonds16

About (1S,2S,3S,4R,5R,6S)-2-(butylamino)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol

(1S,2S,3S,4R,5R,6S)-2-(butylamino)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol (PubChem CID 11734665) has the molecular formula C38H45NO5 and a molecular weight of 595.78 g/mol. Its IUPAC name is (1S,2S,3S,4R,5R,6S)-2-(butylamino)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2S,3S,4R,5R,6S)-2-(butylamino)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
PubChem CID11734665
Molecular FormulaC38H45NO5
Molecular Weight595.78 g/mol
Exact Mass595.33
IUPAC Name(1S,2S,3S,4R,5R,6S)-2-(butylamino)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
SMILESCCCCN[C@H]1[C@H](O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C38H45NO5/c1-2-3-24-39-33-34(40)36(42-26-30-18-10-5-11-19-30)38(44-28-32-22-14-7-15-23-32)37(43-27-31-20-12-6-13-21-31)35(33)41-25-29-16-8-4-9-17-29/h4-23,33-40H,2-3,24-28H2,1H3/t33-,34-,35-,36-,37+,38+/m0/s1
InChIKeyVNJLZTFRIWSZHJ-AEKIIXOMSA-N
XLogP6.46
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.78
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,4R,5R,6S)-2-(butylamino)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2R,3R,4S,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxyamino)cyclopentan-1-ol
CID 10649774
(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211
(1R,2R,3S,4R,5R,6S)-2-[(1-dodecyltriazol-4-yl)methylamino]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 46867952
(1R,2S,3R,4S,5S,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 6548176
(1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 101254496
(1S,2S,3R,4S,5R,6S)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 10671261
(1R,3S,4R,6S)-2-(diethylamino)-4,5,6-tris(phenylmethoxy)cyclohexane-1,3-diol
CID 11730863
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(1R,3S,4S,6S)-2-pentyl-4,6-bis(phenylmethoxy)cyclohexane-1,2,3,5-tetrol
CID 46854914
(1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11039611
N-[6-[2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyhexyl]acetamide
CID 18970877

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,5R,6S)-2-(butylamino)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol?
The IUPAC name of (1S,2S,3S,4R,5R,6S)-2-(butylamino)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol (CID 11734665) is (1S,2S,3S,4R,5R,6S)-2-(butylamino)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol.
What is the SMILES notation for (1S,2S,3S,4R,5R,6S)-2-(butylamino)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol?
The canonical SMILES for (1S,2S,3S,4R,5R,6S)-2-(butylamino)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol is CCCCN[C@H]1[C@H](O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (1S,2S,3S,4R,5R,6S)-2-(butylamino)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol?
The InChIKey is VNJLZTFRIWSZHJ-AEKIIXOMSA-N. The full InChI is InChI=1S/C38H45NO5/c1-2-3-24-39-33-34(40)36(42-26-30-18-10-5-11-19-30)38(44-28-32-22-14-7-15-23-32)37(43-27-31-20-12-6-13-21-31)35(33)41-25-29-16-8-4-9-17-29/h4-23,33-40H,2-3,24-28H2,1H3/t33-,34-,35-,36-,37+,38+/m0/s1.
What are the key properties of (1S,2S,3S,4R,5R,6S)-2-(butylamino)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol?
(1S,2S,3S,4R,5R,6S)-2-(butylamino)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol has a molecular weight of 595.78 g/mol, XLogP of 6.46, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,5R,6S)-2-(butylamino)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol is sourced from PubChem (CID 11734665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).