(1R,2R,3R,4R,6S)-6-azido-2,3-bis(phenylmethoxy)-4-(phenylmethoxymethyl)cyclohexan-1-ol

C28H31N3O4 — CID 11754611

IUPAC(1R,2R,3R,4R,6S)-6-azido-2,3-bis(phenylmethoxy)-4-(phenylmethoxymethyl)cyclohexan-1-ol
SMILES[N-]=[N+]=N[C@H]1CC(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C28H31N3O4/c29-31-30-25-16-24(20-33-17-21-10-4-1-5-11-21)27(34-18-22-12-6-2-7-13-22)28(26(25)32)35-19-23-14-8-3-9-15-23/h1-15,24-28,32H,16-20H2/t24?,25-,26+,27+,28+/m0/s1
InChIKeyOYLTTZOVDYHMQV-OOTAPUKVSA-N
MW473.57 g/mol
LogP5.43
Rot. Bonds11

About (1R,2R,3R,4R,6S)-6-azido-2,3-bis(phenylmethoxy)-4-(phenylmethoxymethyl)cyclohexan-1-ol

(1R,2R,3R,4R,6S)-6-azido-2,3-bis(phenylmethoxy)-4-(phenylmethoxymethyl)cyclohexan-1-ol (PubChem CID 11754611) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is (1R,2R,3R,4R,6S)-6-azido-2,3-bis(phenylmethoxy)-4-(phenylmethoxymethyl)cyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2R,3R,4R,6S)-6-azido-2,3-bis(phenylmethoxy)-4-(phenylmethoxymethyl)cyclohexan-1-ol
PubChem CID11754611
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name(1R,2R,3R,4R,6S)-6-azido-2,3-bis(phenylmethoxy)-4-(phenylmethoxymethyl)cyclohexan-1-ol
SMILES[N-]=[N+]=N[C@H]1CC(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C28H31N3O4/c29-31-30-25-16-24(20-33-17-21-10-4-1-5-11-21)27(34-18-22-12-6-2-7-13-22)28(26(25)32)35-19-23-14-8-3-9-15-23/h1-15,24-28,32H,16-20H2/t24?,25-,26+,27+,28+/m0/s1
InChIKeyOYLTTZOVDYHMQV-OOTAPUKVSA-N
XLogP5.43
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,3R,4S)-6-azido-3-[(2S,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-4-methylcyclohexane-1,2-diol
CID 137531272
[(1S,2S,3R,4S)-6-azido-3-[(2S,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-hydroxy-4-methylcyclohexyl] acetate
CID 137531273
6-Azido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]oxy-4-methylcyclohexane-1,2-diol
CID 139575666
(1R,3S,4R,6S)-2-azido-4,5,6-tris(phenylmethoxy)cyclohexane-1,3-diol
CID 11027170
(1S,5R,6R,8S)-7-azido-6,8-bis(phenylmethoxy)-2,4-dioxabicyclo[3.3.1]nonan-9-ol
CID 62707229
(1R,2S,3R,4R,5R,6R)-6-nitro-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexane-1,2,4-triol
CID 101267128
(1S,2R,3R,4S,6R)-4,6-diazido-3-(((2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(benzyloxy)tetrahydro-2H-pyran-2-yl-3-d)oxy)cyclohexane-1,2-diol
CID 134822671
trans-(1R,4R)-2-azido-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-ol
CID 134831767
(3R)-5-azido-3,4-bis(phenylmethoxy)hexane-1,2,6-triol
CID 134845722
(2R,3S,4S)-4-azido-2,3,5-tris(phenylmethoxy)pentan-1-ol
CID 134845818
[(2S,5S)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 134866272
[(2S,3R)-3-[(1S,2R,3R)-3-azido-1,2,4-tris(phenylmethoxy)butyl]oxiran-2-yl]methanol
CID 134936540

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R,6S)-6-azido-2,3-bis(phenylmethoxy)-4-(phenylmethoxymethyl)cyclohexan-1-ol?
The IUPAC name of (1R,2R,3R,4R,6S)-6-azido-2,3-bis(phenylmethoxy)-4-(phenylmethoxymethyl)cyclohexan-1-ol (CID 11754611) is (1R,2R,3R,4R,6S)-6-azido-2,3-bis(phenylmethoxy)-4-(phenylmethoxymethyl)cyclohexan-1-ol.
What is the SMILES notation for (1R,2R,3R,4R,6S)-6-azido-2,3-bis(phenylmethoxy)-4-(phenylmethoxymethyl)cyclohexan-1-ol?
The canonical SMILES for (1R,2R,3R,4R,6S)-6-azido-2,3-bis(phenylmethoxy)-4-(phenylmethoxymethyl)cyclohexan-1-ol is [N-]=[N+]=N[C@H]1CC(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O.
What is the InChIKey of (1R,2R,3R,4R,6S)-6-azido-2,3-bis(phenylmethoxy)-4-(phenylmethoxymethyl)cyclohexan-1-ol?
The InChIKey is OYLTTZOVDYHMQV-OOTAPUKVSA-N. The full InChI is InChI=1S/C28H31N3O4/c29-31-30-25-16-24(20-33-17-21-10-4-1-5-11-21)27(34-18-22-12-6-2-7-13-22)28(26(25)32)35-19-23-14-8-3-9-15-23/h1-15,24-28,32H,16-20H2/t24?,25-,26+,27+,28+/m0/s1.
What are the key properties of (1R,2R,3R,4R,6S)-6-azido-2,3-bis(phenylmethoxy)-4-(phenylmethoxymethyl)cyclohexan-1-ol?
(1R,2R,3R,4R,6S)-6-azido-2,3-bis(phenylmethoxy)-4-(phenylmethoxymethyl)cyclohexan-1-ol has a molecular weight of 473.57 g/mol, XLogP of 5.43, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R,6S)-6-azido-2,3-bis(phenylmethoxy)-4-(phenylmethoxymethyl)cyclohexan-1-ol is sourced from PubChem (CID 11754611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).