trans-(1R,4R)-2-azido-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-ol

C28H31N3O4 — CID 134831767

IUPACtrans-(1R,4R)-2-azido-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-ol
SMILES[N-]=[N+]=NC1C(OCc2ccccc2)[C@H](OCc2ccccc2)C(COCc2ccccc2)C[C@H]1O
InChIInChI=1S/C28H31N3O4/c29-31-30-26-25(32)16-24(20-33-17-21-10-4-1-5-11-21)27(34-18-22-12-6-2-7-13-22)28(26)35-19-23-14-8-3-9-15-23/h1-15,24-28,32H,16-20H2/t24?,25-,26?,27-,28?/m1/s1
InChIKeyRPQKOCXJGUTFLA-QDBJMADMSA-N
MW473.57 g/mol
LogP5.43
Rot. Bonds11

About trans-(1R,4R)-2-azido-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-ol

trans-(1R,4R)-2-azido-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-ol (PubChem CID 134831767) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is trans-(1R,4R)-2-azido-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,4R)-2-azido-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-ol
PubChem CID134831767
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Nametrans-(1R,4R)-2-azido-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-ol
SMILES[N-]=[N+]=NC1C(OCc2ccccc2)[C@H](OCc2ccccc2)C(COCc2ccccc2)C[C@H]1O
InChIInChI=1S/C28H31N3O4/c29-31-30-26-25(32)16-24(20-33-17-21-10-4-1-5-11-21)27(34-18-22-12-6-2-7-13-22)28(26)35-19-23-14-8-3-9-15-23/h1-15,24-28,32H,16-20H2/t24?,25-,26?,27-,28?/m1/s1
InChIKeyRPQKOCXJGUTFLA-QDBJMADMSA-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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Frequently Asked Questions

What is the IUPAC name of trans-(1R,4R)-2-azido-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-ol?
The IUPAC name of trans-(1R,4R)-2-azido-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-ol (CID 134831767) is trans-(1R,4R)-2-azido-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,4R)-2-azido-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-ol?
The canonical SMILES for trans-(1R,4R)-2-azido-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-ol is [N-]=[N+]=NC1C(OCc2ccccc2)[C@H](OCc2ccccc2)C(COCc2ccccc2)C[C@H]1O.
What is the InChIKey of trans-(1R,4R)-2-azido-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-ol?
The InChIKey is RPQKOCXJGUTFLA-QDBJMADMSA-N. The full InChI is InChI=1S/C28H31N3O4/c29-31-30-26-25(32)16-24(20-33-17-21-10-4-1-5-11-21)27(34-18-22-12-6-2-7-13-22)28(26)35-19-23-14-8-3-9-15-23/h1-15,24-28,32H,16-20H2/t24?,25-,26?,27-,28?/m1/s1.
What are the key properties of trans-(1R,4R)-2-azido-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-ol?
trans-(1R,4R)-2-azido-3,4-bis(phenylmethoxy)-5-(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 trans-(1R,4R)-2-azido-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-ol is sourced from PubChem (CID 134831767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).