(3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol

C18H26O11 — CID 165034946

IUPAC(3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol
SMILESCC(=O)OCC1OC=CC(OC(C)=O)C1OC(C)=O.OCC1OC=CC(O)C1O
InChIInChI=1S/C12H16O7.C6H10O4/c1-7(13)17-6-11-12(19-9(3)15)10(4-5-16-11)18-8(2)14;7-3-5-6(9)4(8)1-2-10-5/h4-5,10-12H,6H2,1-3H3;1-2,4-9H,3H2
InChIKeyNFVAGRKJFVWVOM-UHFFFAOYSA-N
MW418.40 g/mol
LogP-1.06
Rot. Bonds5

About (3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol

(3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol (PubChem CID 165034946) has the molecular formula C18H26O11 and a molecular weight of 418.40 g/mol. Its IUPAC name is (3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol.

Molecular Properties

Compound Name(3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol
PubChem CID165034946
Molecular FormulaC18H26O11
Molecular Weight418.40 g/mol
Exact Mass418.15
IUPAC Name(3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol
SMILESCC(=O)OCC1OC=CC(OC(C)=O)C1OC(C)=O.OCC1OC=CC(O)C1O
InChIInChI=1S/C12H16O7.C6H10O4/c1-7(13)17-6-11-12(19-9(3)15)10(4-5-16-11)18-8(2)14;7-3-5-6(9)4(8)1-2-10-5/h4-5,10-12H,6H2,1-3H3;1-2,4-9H,3H2
InChIKeyNFVAGRKJFVWVOM-UHFFFAOYSA-N
XLogP-1.06
TPSA158.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.40
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol?
The IUPAC name of (3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol (CID 165034946) is (3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol.
What is the SMILES notation for (3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol?
The canonical SMILES for (3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol is CC(=O)OCC1OC=CC(OC(C)=O)C1OC(C)=O.OCC1OC=CC(O)C1O.
What is the InChIKey of (3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol?
The InChIKey is NFVAGRKJFVWVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O7.C6H10O4/c1-7(13)17-6-11-12(19-9(3)15)10(4-5-16-11)18-8(2)14;7-3-5-6(9)4(8)1-2-10-5/h4-5,10-12H,6H2,1-3H3;1-2,4-9H,3H2.
What are the key properties of (3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol?
(3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol has a molecular weight of 418.40 g/mol, XLogP of -1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol is sourced from PubChem (CID 165034946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).