(1S,2R,3R,4R,6S)-2,4-bis(phenylmethoxy)-6-(phenylmethoxyamino)cyclohexane-1,3-diol

C27H31NO5 — CID 15755845

IUPAC(1S,2R,3R,4R,6S)-2,4-bis(phenylmethoxy)-6-(phenylmethoxyamino)cyclohexane-1,3-diol
SMILESO[C@@H]1[C@@H](OCc2ccccc2)[C@H](O)[C@H](OCc2ccccc2)C[C@@H]1NOCc1ccccc1
InChIInChI=1S/C27H31NO5/c29-25-23(28-33-19-22-14-8-3-9-15-22)16-24(31-17-20-10-4-1-5-11-20)26(30)27(25)32-18-21-12-6-2-7-13-21/h1-15,23-30H,16-19H2/t23-,24+,25-,26+,27+/m0/s1
InChIKeyHXWKIJWJABNWHI-XQDVFQCSSA-N
MW449.55 g/mol
LogP3.37
Rot. Bonds10

About (1S,2R,3R,4R,6S)-2,4-bis(phenylmethoxy)-6-(phenylmethoxyamino)cyclohexane-1,3-diol

(1S,2R,3R,4R,6S)-2,4-bis(phenylmethoxy)-6-(phenylmethoxyamino)cyclohexane-1,3-diol (PubChem CID 15755845) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is (1S,2R,3R,4R,6S)-2,4-bis(phenylmethoxy)-6-(phenylmethoxyamino)cyclohexane-1,3-diol.

Molecular Properties

Compound Name(1S,2R,3R,4R,6S)-2,4-bis(phenylmethoxy)-6-(phenylmethoxyamino)cyclohexane-1,3-diol
PubChem CID15755845
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Name(1S,2R,3R,4R,6S)-2,4-bis(phenylmethoxy)-6-(phenylmethoxyamino)cyclohexane-1,3-diol
SMILESO[C@@H]1[C@@H](OCc2ccccc2)[C@H](O)[C@H](OCc2ccccc2)C[C@@H]1NOCc1ccccc1
InChIInChI=1S/C27H31NO5/c29-25-23(28-33-19-22-14-8-3-9-15-22)16-24(31-17-20-10-4-1-5-11-20)26(30)27(25)32-18-21-12-6-2-7-13-21/h1-15,23-30H,16-19H2/t23-,24+,25-,26+,27+/m0/s1
InChIKeyHXWKIJWJABNWHI-XQDVFQCSSA-N
XLogP3.37
TPSA80.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1S,2R,3R,4R,6S)-2,4-bis(phenylmethoxy)-6-(phenylmethoxyamino)cyclohexane-1,3-diol with MolForge

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Related Compounds

(1R,2S,3S,4R,6R)-2,3,4,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11756568
(1R,2R,3R,4S,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxyamino)cyclopentan-1-ol
CID 10649774
(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
(1S,2S,3R,4R,6R)-4-methyl-3,6-bis(phenylmethoxy)cyclohexane-1,2-diol
CID 10569320
(1R,3S,5S)-3,5-bis(phenylmethoxy)cyclohexane-1,2-diol
CID 91005929
(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
(1S,2S,3S,5R)-3-(hydroxymethyl)-5-phenylmethoxycyclopentane-1,2-diol
CID 125479341
1-N,2-N-bis(phenylmethoxy)cyclohexane-1,2-diamine
CID 3839523
(2R,3S,4R,5R)-2-methyl-3,5-bis(phenylmethoxy)oxan-4-ol
CID 144531993

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,6S)-2,4-bis(phenylmethoxy)-6-(phenylmethoxyamino)cyclohexane-1,3-diol?
The IUPAC name of (1S,2R,3R,4R,6S)-2,4-bis(phenylmethoxy)-6-(phenylmethoxyamino)cyclohexane-1,3-diol (CID 15755845) is (1S,2R,3R,4R,6S)-2,4-bis(phenylmethoxy)-6-(phenylmethoxyamino)cyclohexane-1,3-diol.
What is the SMILES notation for (1S,2R,3R,4R,6S)-2,4-bis(phenylmethoxy)-6-(phenylmethoxyamino)cyclohexane-1,3-diol?
The canonical SMILES for (1S,2R,3R,4R,6S)-2,4-bis(phenylmethoxy)-6-(phenylmethoxyamino)cyclohexane-1,3-diol is O[C@@H]1[C@@H](OCc2ccccc2)[C@H](O)[C@H](OCc2ccccc2)C[C@@H]1NOCc1ccccc1.
What is the InChIKey of (1S,2R,3R,4R,6S)-2,4-bis(phenylmethoxy)-6-(phenylmethoxyamino)cyclohexane-1,3-diol?
The InChIKey is HXWKIJWJABNWHI-XQDVFQCSSA-N. The full InChI is InChI=1S/C27H31NO5/c29-25-23(28-33-19-22-14-8-3-9-15-22)16-24(31-17-20-10-4-1-5-11-20)26(30)27(25)32-18-21-12-6-2-7-13-21/h1-15,23-30H,16-19H2/t23-,24+,25-,26+,27+/m0/s1.
What are the key properties of (1S,2R,3R,4R,6S)-2,4-bis(phenylmethoxy)-6-(phenylmethoxyamino)cyclohexane-1,3-diol?
(1S,2R,3R,4R,6S)-2,4-bis(phenylmethoxy)-6-(phenylmethoxyamino)cyclohexane-1,3-diol has a molecular weight of 449.55 g/mol, XLogP of 3.37, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R,6S)-2,4-bis(phenylmethoxy)-6-(phenylmethoxyamino)cyclohexane-1,3-diol is sourced from PubChem (CID 15755845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).