[(3S,4R,5R)-6-hydroxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl] (1S,2S,3S)-3-azido-2-phenylmethoxycyclohexane-1-carboxylate

C24H37N3O6 — CID 10647792

IUPAC[(3S,4R,5R)-6-hydroxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl] (1S,2S,3S)-3-azido-2-phenylmethoxycyclohexane-1-carboxylate
SMILESCOCO[C@H]([C@H](C)CO)[C@@H](OC(=O)[C@H]1CCC[C@H](N=[N+]=[N-])[C@H]1OCc1ccccc1)C(C)C
InChIInChI=1S/C24H37N3O6/c1-16(2)21(22(17(3)13-28)32-15-30-4)33-24(29)19-11-8-12-20(26-27-25)23(19)31-14-18-9-6-5-7-10-18/h5-7,9-10,16-17,19-23,28H,8,11-15H2,1-4H3/t17-,19+,20+,21+,22-,23+/m1/s1
InChIKeyLYSQFWCFFJLFSX-PJTLEZBXSA-N
MW463.58 g/mol
LogP4.24
Rot. Bonds13

About [(3S,4R,5R)-6-hydroxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl] (1S,2S,3S)-3-azido-2-phenylmethoxycyclohexane-1-carboxylate

[(3S,4R,5R)-6-hydroxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl] (1S,2S,3S)-3-azido-2-phenylmethoxycyclohexane-1-carboxylate (PubChem CID 10647792) has the molecular formula C24H37N3O6 and a molecular weight of 463.58 g/mol. Its IUPAC name is [(3S,4R,5R)-6-hydroxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl] (1S,2S,3S)-3-azido-2-phenylmethoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(3S,4R,5R)-6-hydroxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl] (1S,2S,3S)-3-azido-2-phenylmethoxycyclohexane-1-carboxylate
PubChem CID10647792
Molecular FormulaC24H37N3O6
Molecular Weight463.58 g/mol
Exact Mass463.27
IUPAC Name[(3S,4R,5R)-6-hydroxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl] (1S,2S,3S)-3-azido-2-phenylmethoxycyclohexane-1-carboxylate
SMILESCOCO[C@H]([C@H](C)CO)[C@@H](OC(=O)[C@H]1CCC[C@H](N=[N+]=[N-])[C@H]1OCc1ccccc1)C(C)C
InChIInChI=1S/C24H37N3O6/c1-16(2)21(22(17(3)13-28)32-15-30-4)33-24(29)19-11-8-12-20(26-27-25)23(19)31-14-18-9-6-5-7-10-18/h5-7,9-10,16-17,19-23,28H,8,11-15H2,1-4H3/t17-,19+,20+,21+,22-,23+/m1/s1
InChIKeyLYSQFWCFFJLFSX-PJTLEZBXSA-N
XLogP4.24
TPSA122.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(3S,4R,5R)-6-hydroxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl] (1S,2S,3S)-3-azido-2-phenylmethoxycyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-6-hydroxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl] (1S,2S,3S)-3-azido-2-phenylmethoxycyclohexane-1-carboxylate?
The IUPAC name of [(3S,4R,5R)-6-hydroxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl] (1S,2S,3S)-3-azido-2-phenylmethoxycyclohexane-1-carboxylate (CID 10647792) is [(3S,4R,5R)-6-hydroxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl] (1S,2S,3S)-3-azido-2-phenylmethoxycyclohexane-1-carboxylate.
What is the SMILES notation for [(3S,4R,5R)-6-hydroxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl] (1S,2S,3S)-3-azido-2-phenylmethoxycyclohexane-1-carboxylate?
The canonical SMILES for [(3S,4R,5R)-6-hydroxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl] (1S,2S,3S)-3-azido-2-phenylmethoxycyclohexane-1-carboxylate is COCO[C@H]([C@H](C)CO)[C@@H](OC(=O)[C@H]1CCC[C@H](N=[N+]=[N-])[C@H]1OCc1ccccc1)C(C)C.
What is the InChIKey of [(3S,4R,5R)-6-hydroxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl] (1S,2S,3S)-3-azido-2-phenylmethoxycyclohexane-1-carboxylate?
The InChIKey is LYSQFWCFFJLFSX-PJTLEZBXSA-N. The full InChI is InChI=1S/C24H37N3O6/c1-16(2)21(22(17(3)13-28)32-15-30-4)33-24(29)19-11-8-12-20(26-27-25)23(19)31-14-18-9-6-5-7-10-18/h5-7,9-10,16-17,19-23,28H,8,11-15H2,1-4H3/t17-,19+,20+,21+,22-,23+/m1/s1.
What are the key properties of [(3S,4R,5R)-6-hydroxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl] (1S,2S,3S)-3-azido-2-phenylmethoxycyclohexane-1-carboxylate?
[(3S,4R,5R)-6-hydroxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl] (1S,2S,3S)-3-azido-2-phenylmethoxycyclohexane-1-carboxylate has a molecular weight of 463.58 g/mol, XLogP of 4.24, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-6-hydroxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl] (1S,2S,3S)-3-azido-2-phenylmethoxycyclohexane-1-carboxylate is sourced from PubChem (CID 10647792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).