[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-amino-6-prop-2-enyloxan-2-yl]methyl acetate

C15H23NO7 — CID 144652900

IUPAC[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-amino-6-prop-2-enyloxan-2-yl]methyl acetate
SMILESC=CC[C@H]1O[C@H](COC(C)=O)[C@@H](N)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H23NO7/c1-5-6-11-14(21-9(3)18)15(22-10(4)19)13(16)12(23-11)7-20-8(2)17/h5,11-15H,1,6-7,16H2,2-4H3/t11-,12-,13-,14-,15+/m1/s1
InChIKeyRCBMATXBHVPULX-RYPNDVFKSA-N
MW329.35 g/mol
LogP0.08
Rot. Bonds6

About [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-amino-6-prop-2-enyloxan-2-yl]methyl acetate

[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-amino-6-prop-2-enyloxan-2-yl]methyl acetate (PubChem CID 144652900) has the molecular formula C15H23NO7 and a molecular weight of 329.35 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-amino-6-prop-2-enyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-amino-6-prop-2-enyloxan-2-yl]methyl acetate
PubChem CID144652900
Molecular FormulaC15H23NO7
Molecular Weight329.35 g/mol
Exact Mass329.15
IUPAC Name[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-amino-6-prop-2-enyloxan-2-yl]methyl acetate
SMILESC=CC[C@H]1O[C@H](COC(C)=O)[C@@H](N)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H23NO7/c1-5-6-11-14(21-9(3)18)15(22-10(4)19)13(16)12(23-11)7-20-8(2)17/h5,11-15H,1,6-7,16H2,2-4H3/t11-,12-,13-,14-,15+/m1/s1
InChIKeyRCBMATXBHVPULX-RYPNDVFKSA-N
XLogP0.08
TPSA114.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-amino-6-prop-2-enyloxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-amino-6-prop-2-enyloxan-2-yl]methyl acetate (CID 144652900) is [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-amino-6-prop-2-enyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-amino-6-prop-2-enyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-amino-6-prop-2-enyloxan-2-yl]methyl acetate is C=CC[C@H]1O[C@H](COC(C)=O)[C@@H](N)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-amino-6-prop-2-enyloxan-2-yl]methyl acetate?
The InChIKey is RCBMATXBHVPULX-RYPNDVFKSA-N. The full InChI is InChI=1S/C15H23NO7/c1-5-6-11-14(21-9(3)18)15(22-10(4)19)13(16)12(23-11)7-20-8(2)17/h5,11-15H,1,6-7,16H2,2-4H3/t11-,12-,13-,14-,15+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-amino-6-prop-2-enyloxan-2-yl]methyl acetate?
[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-amino-6-prop-2-enyloxan-2-yl]methyl acetate has a molecular weight of 329.35 g/mol, XLogP of 0.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-amino-6-prop-2-enyloxan-2-yl]methyl acetate is sourced from PubChem (CID 144652900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).