[(2R,3S,6S)-3-acetyloxy-6-(5-acetyloxy-2-methylphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C19H22O7 — CID 162417152

IUPAC[(2R,3S,6S)-3-acetyloxy-6-(5-acetyloxy-2-methylphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](c2cc(OC(C)=O)ccc2C)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C19H22O7/c1-11-5-6-15(24-13(3)21)9-16(11)17-7-8-18(25-14(4)22)19(26-17)10-23-12(2)20/h5-9,17-19H,10H2,1-4H3/t17-,18-,19+/m0/s1
InChIKeyYNRTZOSDWVSHGE-GBESFXJTSA-N
MW362.38 g/mol
LogP2.41
Rot. Bonds5

About [(2R,3S,6S)-3-acetyloxy-6-(5-acetyloxy-2-methylphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3S,6S)-3-acetyloxy-6-(5-acetyloxy-2-methylphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 162417152) has the molecular formula C19H22O7 and a molecular weight of 362.38 g/mol. Its IUPAC name is [(2R,3S,6S)-3-acetyloxy-6-(5-acetyloxy-2-methylphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6S)-3-acetyloxy-6-(5-acetyloxy-2-methylphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID162417152
Molecular FormulaC19H22O7
Molecular Weight362.38 g/mol
Exact Mass362.14
IUPAC Name[(2R,3S,6S)-3-acetyloxy-6-(5-acetyloxy-2-methylphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](c2cc(OC(C)=O)ccc2C)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C19H22O7/c1-11-5-6-15(24-13(3)21)9-16(11)17-7-8-18(25-14(4)22)19(26-17)10-23-12(2)20/h5-9,17-19H,10H2,1-4H3/t17-,18-,19+/m0/s1
InChIKeyYNRTZOSDWVSHGE-GBESFXJTSA-N
XLogP2.41
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3S,6S)-3-acetyloxy-6-(5-acetyloxy-2-methylphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate 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 [(2R,3S,6S)-3-acetyloxy-6-(5-acetyloxy-2-methylphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-(5-acetyloxy-2-methylphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 162417152) is [(2R,3S,6S)-3-acetyloxy-6-(5-acetyloxy-2-methylphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6S)-3-acetyloxy-6-(5-acetyloxy-2-methylphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6S)-3-acetyloxy-6-(5-acetyloxy-2-methylphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](c2cc(OC(C)=O)ccc2C)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,6S)-3-acetyloxy-6-(5-acetyloxy-2-methylphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is YNRTZOSDWVSHGE-GBESFXJTSA-N. The full InChI is InChI=1S/C19H22O7/c1-11-5-6-15(24-13(3)21)9-16(11)17-7-8-18(25-14(4)22)19(26-17)10-23-12(2)20/h5-9,17-19H,10H2,1-4H3/t17-,18-,19+/m0/s1.
What are the key properties of [(2R,3S,6S)-3-acetyloxy-6-(5-acetyloxy-2-methylphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6S)-3-acetyloxy-6-(5-acetyloxy-2-methylphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 362.38 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6S)-3-acetyloxy-6-(5-acetyloxy-2-methylphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 162417152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).