(2S,5R)-5-azido-6-methyl-2-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-ol

C34H41N3O7S — CID 134831160

IUPAC(2S,5R)-5-azido-6-methyl-2-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-ol
SMILESCS[C@@H]1OC(C)[C@H](OCc2ccccc2)C(O[C@@H]2OC(C)[C@@H](N=[N+]=[N-])C(OCc3ccccc3)C2O)C1OCc1ccccc1
InChIInChI=1S/C34H41N3O7S/c1-22-27(36-37-35)30(40-20-25-15-9-5-10-16-25)28(38)33(42-22)44-31-29(39-19-24-13-7-4-8-14-24)23(2)43-34(45-3)32(31)41-21-26-17-11-6-12-18-26/h4-18,22-23,27-34,38H,19-21H2,1-3H3/t22?,23?,27-,28?,29+,30?,31?,32?,33+,34+/m1/s1
InChIKeyPKUCTWAZLKATQB-IJBOFFQXSA-N
MW635.78 g/mol
LogP6.02
Rot. Bonds13

About (2S,5R)-5-azido-6-methyl-2-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-ol

(2S,5R)-5-azido-6-methyl-2-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-ol (PubChem CID 134831160) has the molecular formula C34H41N3O7S and a molecular weight of 635.78 g/mol. Its IUPAC name is (2S,5R)-5-azido-6-methyl-2-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-ol.

Molecular Properties

Compound Name(2S,5R)-5-azido-6-methyl-2-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-ol
PubChem CID134831160
Molecular FormulaC34H41N3O7S
Molecular Weight635.78 g/mol
Exact Mass635.27
IUPAC Name(2S,5R)-5-azido-6-methyl-2-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-ol
SMILESCS[C@@H]1OC(C)[C@H](OCc2ccccc2)C(O[C@@H]2OC(C)[C@@H](N=[N+]=[N-])C(OCc3ccccc3)C2O)C1OCc1ccccc1
InChIInChI=1S/C34H41N3O7S/c1-22-27(36-37-35)30(40-20-25-15-9-5-10-16-25)28(38)33(42-22)44-31-29(39-19-24-13-7-4-8-14-24)23(2)43-34(45-3)32(31)41-21-26-17-11-6-12-18-26/h4-18,22-23,27-34,38H,19-21H2,1-3H3/t22?,23?,27-,28?,29+,30?,31?,32?,33+,34+/m1/s1
InChIKeyPKUCTWAZLKATQB-IJBOFFQXSA-N
XLogP6.02
TPSA124.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.78
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 (2S,5R)-5-azido-6-methyl-2-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-ol?
The IUPAC name of (2S,5R)-5-azido-6-methyl-2-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-ol (CID 134831160) is (2S,5R)-5-azido-6-methyl-2-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-ol.
What is the SMILES notation for (2S,5R)-5-azido-6-methyl-2-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-ol?
The canonical SMILES for (2S,5R)-5-azido-6-methyl-2-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-ol is CS[C@@H]1OC(C)[C@H](OCc2ccccc2)C(O[C@@H]2OC(C)[C@@H](N=[N+]=[N-])C(OCc3ccccc3)C2O)C1OCc1ccccc1.
What is the InChIKey of (2S,5R)-5-azido-6-methyl-2-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-ol?
The InChIKey is PKUCTWAZLKATQB-IJBOFFQXSA-N. The full InChI is InChI=1S/C34H41N3O7S/c1-22-27(36-37-35)30(40-20-25-15-9-5-10-16-25)28(38)33(42-22)44-31-29(39-19-24-13-7-4-8-14-24)23(2)43-34(45-3)32(31)41-21-26-17-11-6-12-18-26/h4-18,22-23,27-34,38H,19-21H2,1-3H3/t22?,23?,27-,28?,29+,30?,31?,32?,33+,34+/m1/s1.
What are the key properties of (2S,5R)-5-azido-6-methyl-2-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-ol?
(2S,5R)-5-azido-6-methyl-2-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-ol has a molecular weight of 635.78 g/mol, XLogP of 6.02, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-azido-6-methyl-2-[(3S,6S)-2-methyl-6-methylsulfanyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxyoxan-3-ol is sourced from PubChem (CID 134831160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).