(1S,2S,3R,4S,5R)-5-azido-3-phenylmethoxy-1-(phenylmethoxymethyl)cyclohexane-1,2,4-triol

C21H25N3O5 — CID 10692302

IUPAC(1S,2S,3R,4S,5R)-5-azido-3-phenylmethoxy-1-(phenylmethoxymethyl)cyclohexane-1,2,4-triol
SMILES[N-]=[N+]=N[C@@H]1C[C@](O)(COCc2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C21H25N3O5/c22-24-23-17-11-21(27,14-28-12-15-7-3-1-4-8-15)20(26)19(18(17)25)29-13-16-9-5-2-6-10-16/h1-10,17-20,25-27H,11-14H2/t17-,18+,19-,20+,21+/m1/s1
InChIKeyBFUVROYCRROTBN-TXVWBRJLSA-N
MW399.45 g/mol
LogP2.32
Rot. Bonds8

About (1S,2S,3R,4S,5R)-5-azido-3-phenylmethoxy-1-(phenylmethoxymethyl)cyclohexane-1,2,4-triol

(1S,2S,3R,4S,5R)-5-azido-3-phenylmethoxy-1-(phenylmethoxymethyl)cyclohexane-1,2,4-triol (PubChem CID 10692302) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is (1S,2S,3R,4S,5R)-5-azido-3-phenylmethoxy-1-(phenylmethoxymethyl)cyclohexane-1,2,4-triol.

Molecular Properties

Compound Name(1S,2S,3R,4S,5R)-5-azido-3-phenylmethoxy-1-(phenylmethoxymethyl)cyclohexane-1,2,4-triol
PubChem CID10692302
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name(1S,2S,3R,4S,5R)-5-azido-3-phenylmethoxy-1-(phenylmethoxymethyl)cyclohexane-1,2,4-triol
SMILES[N-]=[N+]=N[C@@H]1C[C@](O)(COCc2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C21H25N3O5/c22-24-23-17-11-21(27,14-28-12-15-7-3-1-4-8-15)20(26)19(18(17)25)29-13-16-9-5-2-6-10-16/h1-10,17-20,25-27H,11-14H2/t17-,18+,19-,20+,21+/m1/s1
InChIKeyBFUVROYCRROTBN-TXVWBRJLSA-N
XLogP2.32
TPSA127.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.32
H-Bond Donors ≤ 53
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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Related Compounds

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(1R,2R,4S,5S,6R)-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)cyclohexane-1,2,4-triol
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(2S,3S,4R,5S)-3-azido-5-(2-phenylmethoxyethoxy)cyclopentane-1,2,4-triol
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(3S,5R,6R)-6-azido-5-phenylmethoxyazepan-3-ol
CID 122224429
[(1R,3S,4R,6S)-3-acetyloxy-4,6-diazido-2-phenylmethoxycyclohexyl] acetate
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[(1R,4S)-1-methyl-4-phenylmethoxycyclopent-2-en-1-yl]methoxymethylbenzene
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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S,5R)-5-azido-3-phenylmethoxy-1-(phenylmethoxymethyl)cyclohexane-1,2,4-triol?
The IUPAC name of (1S,2S,3R,4S,5R)-5-azido-3-phenylmethoxy-1-(phenylmethoxymethyl)cyclohexane-1,2,4-triol (CID 10692302) is (1S,2S,3R,4S,5R)-5-azido-3-phenylmethoxy-1-(phenylmethoxymethyl)cyclohexane-1,2,4-triol.
What is the SMILES notation for (1S,2S,3R,4S,5R)-5-azido-3-phenylmethoxy-1-(phenylmethoxymethyl)cyclohexane-1,2,4-triol?
The canonical SMILES for (1S,2S,3R,4S,5R)-5-azido-3-phenylmethoxy-1-(phenylmethoxymethyl)cyclohexane-1,2,4-triol is [N-]=[N+]=N[C@@H]1C[C@](O)(COCc2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1O.
What is the InChIKey of (1S,2S,3R,4S,5R)-5-azido-3-phenylmethoxy-1-(phenylmethoxymethyl)cyclohexane-1,2,4-triol?
The InChIKey is BFUVROYCRROTBN-TXVWBRJLSA-N. The full InChI is InChI=1S/C21H25N3O5/c22-24-23-17-11-21(27,14-28-12-15-7-3-1-4-8-15)20(26)19(18(17)25)29-13-16-9-5-2-6-10-16/h1-10,17-20,25-27H,11-14H2/t17-,18+,19-,20+,21+/m1/s1.
What are the key properties of (1S,2S,3R,4S,5R)-5-azido-3-phenylmethoxy-1-(phenylmethoxymethyl)cyclohexane-1,2,4-triol?
(1S,2S,3R,4S,5R)-5-azido-3-phenylmethoxy-1-(phenylmethoxymethyl)cyclohexane-1,2,4-triol has a molecular weight of 399.45 g/mol, XLogP of 2.32, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S,5R)-5-azido-3-phenylmethoxy-1-(phenylmethoxymethyl)cyclohexane-1,2,4-triol is sourced from PubChem (CID 10692302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).