[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(naphthalen-1-ylamino)oxan-3-yl] acetate

C21H23NO7 — CID 127041360

IUPAC[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(naphthalen-1-ylamino)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1Nc1cccc2ccccc12
InChIInChI=1S/C21H23NO7/c1-12(23)27-18-11-26-21(20(29-14(3)25)19(18)28-13(2)24)22-17-10-6-8-15-7-4-5-9-16(15)17/h4-10,18-22H,11H2,1-3H3/t18-,19+,20-,21-/m1/s1
InChIKeyQMTGRASTXVJGRR-PLACYPQZSA-N
MW401.42 g/mol
LogP2.40
Rot. Bonds5

About [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(naphthalen-1-ylamino)oxan-3-yl] acetate

[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(naphthalen-1-ylamino)oxan-3-yl] acetate (PubChem CID 127041360) has the molecular formula C21H23NO7 and a molecular weight of 401.42 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(naphthalen-1-ylamino)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(naphthalen-1-ylamino)oxan-3-yl] acetate
PubChem CID127041360
Molecular FormulaC21H23NO7
Molecular Weight401.42 g/mol
Exact Mass401.15
IUPAC Name[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(naphthalen-1-ylamino)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1Nc1cccc2ccccc12
InChIInChI=1S/C21H23NO7/c1-12(23)27-18-11-26-21(20(29-14(3)25)19(18)28-13(2)24)22-17-10-6-8-15-7-4-5-9-16(15)17/h4-10,18-22H,11H2,1-3H3/t18-,19+,20-,21-/m1/s1
InChIKeyQMTGRASTXVJGRR-PLACYPQZSA-N
XLogP2.40
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(naphthalen-1-ylamino)oxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(naphthalen-1-ylamino)oxan-3-yl] acetate (CID 127041360) is [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(naphthalen-1-ylamino)oxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(naphthalen-1-ylamino)oxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(naphthalen-1-ylamino)oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1Nc1cccc2ccccc12.
What is the InChIKey of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(naphthalen-1-ylamino)oxan-3-yl] acetate?
The InChIKey is QMTGRASTXVJGRR-PLACYPQZSA-N. The full InChI is InChI=1S/C21H23NO7/c1-12(23)27-18-11-26-21(20(29-14(3)25)19(18)28-13(2)24)22-17-10-6-8-15-7-4-5-9-16(15)17/h4-10,18-22H,11H2,1-3H3/t18-,19+,20-,21-/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(naphthalen-1-ylamino)oxan-3-yl] acetate?
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(naphthalen-1-ylamino)oxan-3-yl] acetate has a molecular weight of 401.42 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(naphthalen-1-ylamino)oxan-3-yl] acetate is sourced from PubChem (CID 127041360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).