[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxy-6-[(4-nitrophenyl)methyl]oxan-2-yl]methyl acetate

C21H25NO12 — CID 122587860

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxy-6-[(4-nitrophenyl)methyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@](O)(Cc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H25NO12/c1-11(23)30-10-17-18(31-12(2)24)19(32-13(3)25)20(33-14(4)26)21(27,34-17)9-15-5-7-16(8-6-15)22(28)29/h5-8,17-20,27H,9-10H2,1-4H3/t17-,18+,19+,20-,21-/m1/s1
InChIKeyCQKFPVDSSRXOHX-XDWAVFMPSA-N
MW483.43 g/mol
LogP0.58
Rot. Bonds8

About [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxy-6-[(4-nitrophenyl)methyl]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxy-6-[(4-nitrophenyl)methyl]oxan-2-yl]methyl acetate (PubChem CID 122587860) has the molecular formula C21H25NO12 and a molecular weight of 483.43 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxy-6-[(4-nitrophenyl)methyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxy-6-[(4-nitrophenyl)methyl]oxan-2-yl]methyl acetate
PubChem CID122587860
Molecular FormulaC21H25NO12
Molecular Weight483.43 g/mol
Exact Mass483.14
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxy-6-[(4-nitrophenyl)methyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@](O)(Cc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H25NO12/c1-11(23)30-10-17-18(31-12(2)24)19(32-13(3)25)20(33-14(4)26)21(27,34-17)9-15-5-7-16(8-6-15)22(28)29/h5-8,17-20,27H,9-10H2,1-4H3/t17-,18+,19+,20-,21-/m1/s1
InChIKeyCQKFPVDSSRXOHX-XDWAVFMPSA-N
XLogP0.58
TPSA177.80 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.43
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxy-6-[(4-nitrophenyl)methyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxy-6-[(4-nitrophenyl)methyl]oxan-2-yl]methyl acetate (CID 122587860) is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxy-6-[(4-nitrophenyl)methyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxy-6-[(4-nitrophenyl)methyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxy-6-[(4-nitrophenyl)methyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@](O)(Cc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxy-6-[(4-nitrophenyl)methyl]oxan-2-yl]methyl acetate?
The InChIKey is CQKFPVDSSRXOHX-XDWAVFMPSA-N. The full InChI is InChI=1S/C21H25NO12/c1-11(23)30-10-17-18(31-12(2)24)19(32-13(3)25)20(33-14(4)26)21(27,34-17)9-15-5-7-16(8-6-15)22(28)29/h5-8,17-20,27H,9-10H2,1-4H3/t17-,18+,19+,20-,21-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxy-6-[(4-nitrophenyl)methyl]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxy-6-[(4-nitrophenyl)methyl]oxan-2-yl]methyl acetate has a molecular weight of 483.43 g/mol, XLogP of 0.58, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxy-6-[(4-nitrophenyl)methyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 122587860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).