(1R,2S,3R,4S,5R,6S)-2-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol

C61H63N3O10 — CID 23395417

IUPAC(1R,2S,3R,4S,5R,6S)-2-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
SMILES[N-]=[N+]=N[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C61H63N3O10/c62-64-63-52-55(68-38-46-26-12-3-13-27-46)54(67-37-45-24-10-2-11-25-45)51(43-66-36-44-22-8-1-9-23-44)73-61(52)74-57-53(65)56(69-39-47-28-14-4-15-29-47)58(70-40-48-30-16-5-17-31-48)60(72-42-50-34-20-7-21-35-50)59(57)71-41-49-32-18-6-19-33-49/h1-35,51-61,65H,36-43H2/t51-,52-,53-,54-,55-,56+,57+,58-,59+,60+,61+/m1/s1
InChIKeyDKLCWBPIDDJSCW-XPIODZCESA-N
MW998.19 g/mol
LogP10.88
Rot. Bonds25

About (1R,2S,3R,4S,5R,6S)-2-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol

(1R,2S,3R,4S,5R,6S)-2-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol (PubChem CID 23395417) has the molecular formula C61H63N3O10 and a molecular weight of 998.19 g/mol. Its IUPAC name is (1R,2S,3R,4S,5R,6S)-2-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2S,3R,4S,5R,6S)-2-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
PubChem CID23395417
Molecular FormulaC61H63N3O10
Molecular Weight998.19 g/mol
Exact Mass997.45
IUPAC Name(1R,2S,3R,4S,5R,6S)-2-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
SMILES[N-]=[N+]=N[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C61H63N3O10/c62-64-63-52-55(68-38-46-26-12-3-13-27-46)54(67-37-45-24-10-2-11-25-45)51(43-66-36-44-22-8-1-9-23-44)73-61(52)74-57-53(65)56(69-39-47-28-14-4-15-29-47)58(70-40-48-30-16-5-17-31-48)60(72-42-50-34-20-7-21-35-50)59(57)71-41-49-32-18-6-19-33-49/h1-35,51-61,65H,36-43H2/t51-,52-,53-,54-,55-,56+,57+,58-,59+,60+,61+/m1/s1
InChIKeyDKLCWBPIDDJSCW-XPIODZCESA-N
XLogP10.88
TPSA152.06 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500998.19
LogP ≤ 510.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

Analyze (1R,2S,3R,4S,5R,6S)-2-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S,5R,6S)-2-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol?
The IUPAC name of (1R,2S,3R,4S,5R,6S)-2-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol (CID 23395417) is (1R,2S,3R,4S,5R,6S)-2-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol.
What is the SMILES notation for (1R,2S,3R,4S,5R,6S)-2-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol?
The canonical SMILES for (1R,2S,3R,4S,5R,6S)-2-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol is [N-]=[N+]=N[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (1R,2S,3R,4S,5R,6S)-2-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol?
The InChIKey is DKLCWBPIDDJSCW-XPIODZCESA-N. The full InChI is InChI=1S/C61H63N3O10/c62-64-63-52-55(68-38-46-26-12-3-13-27-46)54(67-37-45-24-10-2-11-25-45)51(43-66-36-44-22-8-1-9-23-44)73-61(52)74-57-53(65)56(69-39-47-28-14-4-15-29-47)58(70-40-48-30-16-5-17-31-48)60(72-42-50-34-20-7-21-35-50)59(57)71-41-49-32-18-6-19-33-49/h1-35,51-61,65H,36-43H2/t51-,52-,53-,54-,55-,56+,57+,58-,59+,60+,61+/m1/s1.
What are the key properties of (1R,2S,3R,4S,5R,6S)-2-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol?
(1R,2S,3R,4S,5R,6S)-2-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol has a molecular weight of 998.19 g/mol, XLogP of 10.88, 25 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S,5R,6S)-2-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol is sourced from PubChem (CID 23395417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).