(1S,2R,3R,4S,6R)-4,6-diazido-3-[(4-methoxyphenyl)methoxy]cyclohexane-1,2-diol

C14H18N6O4 — CID 102153412

IUPAC(1S,2R,3R,4S,6R)-4,6-diazido-3-[(4-methoxyphenyl)methoxy]cyclohexane-1,2-diol
SMILESCOc1ccc(CO[C@H]2[C@H](O)[C@@H](O)[C@H](N=[N+]=[N-])C[C@@H]2N=[N+]=[N-])cc1
InChIInChI=1S/C14H18N6O4/c1-23-9-4-2-8(3-5-9)7-24-14-11(18-20-16)6-10(17-19-15)12(21)13(14)22/h2-5,10-14,21-22H,6-7H2,1H3/t10-,11+,12+,13-,14-/m1/s1
InChIKeyNQWVFAOTOCFTCF-MBJXGIAVSA-N
MW334.34 g/mol
LogP2.06
Rot. Bonds6

About (1S,2R,3R,4S,6R)-4,6-diazido-3-[(4-methoxyphenyl)methoxy]cyclohexane-1,2-diol

(1S,2R,3R,4S,6R)-4,6-diazido-3-[(4-methoxyphenyl)methoxy]cyclohexane-1,2-diol (PubChem CID 102153412) has the molecular formula C14H18N6O4 and a molecular weight of 334.34 g/mol. Its IUPAC name is (1S,2R,3R,4S,6R)-4,6-diazido-3-[(4-methoxyphenyl)methoxy]cyclohexane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,4S,6R)-4,6-diazido-3-[(4-methoxyphenyl)methoxy]cyclohexane-1,2-diol
PubChem CID102153412
Molecular FormulaC14H18N6O4
Molecular Weight334.34 g/mol
Exact Mass334.14
IUPAC Name(1S,2R,3R,4S,6R)-4,6-diazido-3-[(4-methoxyphenyl)methoxy]cyclohexane-1,2-diol
SMILESCOc1ccc(CO[C@H]2[C@H](O)[C@@H](O)[C@H](N=[N+]=[N-])C[C@@H]2N=[N+]=[N-])cc1
InChIInChI=1S/C14H18N6O4/c1-23-9-4-2-8(3-5-9)7-24-14-11(18-20-16)6-10(17-19-15)12(21)13(14)22/h2-5,10-14,21-22H,6-7H2,1H3/t10-,11+,12+,13-,14-/m1/s1
InChIKeyNQWVFAOTOCFTCF-MBJXGIAVSA-N
XLogP2.06
TPSA156.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.06
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 (1S,2R,3R,4S,6R)-4,6-diazido-3-[(4-methoxyphenyl)methoxy]cyclohexane-1,2-diol?
The IUPAC name of (1S,2R,3R,4S,6R)-4,6-diazido-3-[(4-methoxyphenyl)methoxy]cyclohexane-1,2-diol (CID 102153412) is (1S,2R,3R,4S,6R)-4,6-diazido-3-[(4-methoxyphenyl)methoxy]cyclohexane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,4S,6R)-4,6-diazido-3-[(4-methoxyphenyl)methoxy]cyclohexane-1,2-diol?
The canonical SMILES for (1S,2R,3R,4S,6R)-4,6-diazido-3-[(4-methoxyphenyl)methoxy]cyclohexane-1,2-diol is COc1ccc(CO[C@H]2[C@H](O)[C@@H](O)[C@H](N=[N+]=[N-])C[C@@H]2N=[N+]=[N-])cc1.
What is the InChIKey of (1S,2R,3R,4S,6R)-4,6-diazido-3-[(4-methoxyphenyl)methoxy]cyclohexane-1,2-diol?
The InChIKey is NQWVFAOTOCFTCF-MBJXGIAVSA-N. The full InChI is InChI=1S/C14H18N6O4/c1-23-9-4-2-8(3-5-9)7-24-14-11(18-20-16)6-10(17-19-15)12(21)13(14)22/h2-5,10-14,21-22H,6-7H2,1H3/t10-,11+,12+,13-,14-/m1/s1.
What are the key properties of (1S,2R,3R,4S,6R)-4,6-diazido-3-[(4-methoxyphenyl)methoxy]cyclohexane-1,2-diol?
(1S,2R,3R,4S,6R)-4,6-diazido-3-[(4-methoxyphenyl)methoxy]cyclohexane-1,2-diol has a molecular weight of 334.34 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S,6R)-4,6-diazido-3-[(4-methoxyphenyl)methoxy]cyclohexane-1,2-diol is sourced from PubChem (CID 102153412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).