(1R,3S,4R,6S)-2-azido-4,5,6-tris(phenylmethoxy)cyclohexane-1,3-diol

C27H29N3O5 — CID 11027170

IUPAC(1R,3S,4R,6S)-2-azido-4,5,6-tris(phenylmethoxy)cyclohexane-1,3-diol
SMILES[N-]=[N+]=NC1C(O)[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C27H29N3O5/c28-30-29-22-23(31)25(33-16-19-10-4-1-5-11-19)27(35-18-21-14-8-3-9-15-21)26(24(22)32)34-17-20-12-6-2-7-13-20/h1-15,22-27,31-32H,16-18H2/t22?,23-,24?,25+,26-,27?/m0/s1
InChIKeyZKISJAKCNPOHHE-JOGXXACESA-N
MW475.55 g/mol
LogP4.16
Rot. Bonds10

About (1R,3S,4R,6S)-2-azido-4,5,6-tris(phenylmethoxy)cyclohexane-1,3-diol

(1R,3S,4R,6S)-2-azido-4,5,6-tris(phenylmethoxy)cyclohexane-1,3-diol (PubChem CID 11027170) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is (1R,3S,4R,6S)-2-azido-4,5,6-tris(phenylmethoxy)cyclohexane-1,3-diol.

Molecular Properties

Compound Name(1R,3S,4R,6S)-2-azido-4,5,6-tris(phenylmethoxy)cyclohexane-1,3-diol
PubChem CID11027170
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Name(1R,3S,4R,6S)-2-azido-4,5,6-tris(phenylmethoxy)cyclohexane-1,3-diol
SMILES[N-]=[N+]=NC1C(O)[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C27H29N3O5/c28-30-29-22-23(31)25(33-16-19-10-4-1-5-11-19)27(35-18-21-14-8-3-9-15-21)26(24(22)32)34-17-20-12-6-2-7-13-20/h1-15,22-27,31-32H,16-18H2/t22?,23-,24?,25+,26-,27?/m0/s1
InChIKeyZKISJAKCNPOHHE-JOGXXACESA-N
XLogP4.16
TPSA116.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (1R,3S,4R,6S)-2-azido-4,5,6-tris(phenylmethoxy)cyclohexane-1,3-diol?
The IUPAC name of (1R,3S,4R,6S)-2-azido-4,5,6-tris(phenylmethoxy)cyclohexane-1,3-diol (CID 11027170) is (1R,3S,4R,6S)-2-azido-4,5,6-tris(phenylmethoxy)cyclohexane-1,3-diol.
What is the SMILES notation for (1R,3S,4R,6S)-2-azido-4,5,6-tris(phenylmethoxy)cyclohexane-1,3-diol?
The canonical SMILES for (1R,3S,4R,6S)-2-azido-4,5,6-tris(phenylmethoxy)cyclohexane-1,3-diol is [N-]=[N+]=NC1C(O)[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O.
What is the InChIKey of (1R,3S,4R,6S)-2-azido-4,5,6-tris(phenylmethoxy)cyclohexane-1,3-diol?
The InChIKey is ZKISJAKCNPOHHE-JOGXXACESA-N. The full InChI is InChI=1S/C27H29N3O5/c28-30-29-22-23(31)25(33-16-19-10-4-1-5-11-19)27(35-18-21-14-8-3-9-15-21)26(24(22)32)34-17-20-12-6-2-7-13-20/h1-15,22-27,31-32H,16-18H2/t22?,23-,24?,25+,26-,27?/m0/s1.
What are the key properties of (1R,3S,4R,6S)-2-azido-4,5,6-tris(phenylmethoxy)cyclohexane-1,3-diol?
(1R,3S,4R,6S)-2-azido-4,5,6-tris(phenylmethoxy)cyclohexane-1,3-diol has a molecular weight of 475.55 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,6S)-2-azido-4,5,6-tris(phenylmethoxy)cyclohexane-1,3-diol is sourced from PubChem (CID 11027170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).