[5-acetamido-3,4-diacetyloxy-6-(1-acetyloxybut-3-enyl)oxan-2-yl]methyl acetate

C20H29NO10 — CID 134864489

IUPAC[5-acetamido-3,4-diacetyloxy-6-(1-acetyloxybut-3-enyl)oxan-2-yl]methyl acetate
SMILESC=CCC(OC(C)=O)C1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(C)=O
InChIInChI=1S/C20H29NO10/c1-7-8-15(28-12(4)24)18-17(21-10(2)22)20(30-14(6)26)19(29-13(5)25)16(31-18)9-27-11(3)23/h7,15-20H,1,8-9H2,2-6H3,(H,21,22)
InChIKeyYDYZPHGFTXVVNB-UHFFFAOYSA-N
MW443.45 g/mol
LogP0.19
Rot. Bonds9

About [5-acetamido-3,4-diacetyloxy-6-(1-acetyloxybut-3-enyl)oxan-2-yl]methyl acetate

[5-acetamido-3,4-diacetyloxy-6-(1-acetyloxybut-3-enyl)oxan-2-yl]methyl acetate (PubChem CID 134864489) has the molecular formula C20H29NO10 and a molecular weight of 443.45 g/mol. Its IUPAC name is [5-acetamido-3,4-diacetyloxy-6-(1-acetyloxybut-3-enyl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-acetamido-3,4-diacetyloxy-6-(1-acetyloxybut-3-enyl)oxan-2-yl]methyl acetate
PubChem CID134864489
Molecular FormulaC20H29NO10
Molecular Weight443.45 g/mol
Exact Mass443.18
IUPAC Name[5-acetamido-3,4-diacetyloxy-6-(1-acetyloxybut-3-enyl)oxan-2-yl]methyl acetate
SMILESC=CCC(OC(C)=O)C1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(C)=O
InChIInChI=1S/C20H29NO10/c1-7-8-15(28-12(4)24)18-17(21-10(2)22)20(30-14(6)26)19(29-13(5)25)16(31-18)9-27-11(3)23/h7,15-20H,1,8-9H2,2-6H3,(H,21,22)
InChIKeyYDYZPHGFTXVVNB-UHFFFAOYSA-N
XLogP0.19
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 [5-acetamido-3,4-diacetyloxy-6-(1-acetyloxybut-3-enyl)oxan-2-yl]methyl acetate?
The IUPAC name of [5-acetamido-3,4-diacetyloxy-6-(1-acetyloxybut-3-enyl)oxan-2-yl]methyl acetate (CID 134864489) is [5-acetamido-3,4-diacetyloxy-6-(1-acetyloxybut-3-enyl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [5-acetamido-3,4-diacetyloxy-6-(1-acetyloxybut-3-enyl)oxan-2-yl]methyl acetate?
The canonical SMILES for [5-acetamido-3,4-diacetyloxy-6-(1-acetyloxybut-3-enyl)oxan-2-yl]methyl acetate is C=CCC(OC(C)=O)C1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(C)=O.
What is the InChIKey of [5-acetamido-3,4-diacetyloxy-6-(1-acetyloxybut-3-enyl)oxan-2-yl]methyl acetate?
The InChIKey is YDYZPHGFTXVVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO10/c1-7-8-15(28-12(4)24)18-17(21-10(2)22)20(30-14(6)26)19(29-13(5)25)16(31-18)9-27-11(3)23/h7,15-20H,1,8-9H2,2-6H3,(H,21,22).
What are the key properties of [5-acetamido-3,4-diacetyloxy-6-(1-acetyloxybut-3-enyl)oxan-2-yl]methyl acetate?
[5-acetamido-3,4-diacetyloxy-6-(1-acetyloxybut-3-enyl)oxan-2-yl]methyl acetate has a molecular weight of 443.45 g/mol, XLogP of 0.19, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetamido-3,4-diacetyloxy-6-(1-acetyloxybut-3-enyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 134864489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).