methyl (Z,5R)-5-[(2S,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoate

C17H24O7 — CID 16758354

IUPACmethyl (Z,5R)-5-[(2S,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoate
SMILESCOC(=O)C/C=C\[C@@H](C)[C@@H]1C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O1
InChIInChI=1S/C17H24O7/c1-11(6-5-7-17(20)21-4)14-8-9-15(23-13(3)19)16(24-14)10-22-12(2)18/h5-6,8-9,11,14-16H,7,10H2,1-4H3/b6-5-/t11-,14+,15+,16+/m1/s1
InChIKeyYLSCUAOVAFPKBV-OTUPLLGVSA-N
MW340.37 g/mol
LogP1.56
Rot. Bonds7

About methyl (Z,5R)-5-[(2S,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoate

methyl (Z,5R)-5-[(2S,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoate (PubChem CID 16758354) has the molecular formula C17H24O7 and a molecular weight of 340.37 g/mol. Its IUPAC name is methyl (Z,5R)-5-[(2S,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoate.

Molecular Properties

Compound Namemethyl (Z,5R)-5-[(2S,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoate
PubChem CID16758354
Molecular FormulaC17H24O7
Molecular Weight340.37 g/mol
Exact Mass340.15
IUPAC Namemethyl (Z,5R)-5-[(2S,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoate
SMILESCOC(=O)C/C=C\[C@@H](C)[C@@H]1C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O1
InChIInChI=1S/C17H24O7/c1-11(6-5-7-17(20)21-4)14-8-9-15(23-13(3)19)16(24-14)10-22-12(2)18/h5-6,8-9,11,14-16H,7,10H2,1-4H3/b6-5-/t11-,14+,15+,16+/m1/s1
InChIKeyYLSCUAOVAFPKBV-OTUPLLGVSA-N
XLogP1.56
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (Z,5R)-5-[(2S,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoate 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 methyl (Z,5R)-5-[(2S,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoate?
The IUPAC name of methyl (Z,5R)-5-[(2S,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoate (CID 16758354) is methyl (Z,5R)-5-[(2S,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoate.
What is the SMILES notation for methyl (Z,5R)-5-[(2S,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoate?
The canonical SMILES for methyl (Z,5R)-5-[(2S,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoate is COC(=O)C/C=C\[C@@H](C)[C@@H]1C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O1.
What is the InChIKey of methyl (Z,5R)-5-[(2S,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoate?
The InChIKey is YLSCUAOVAFPKBV-OTUPLLGVSA-N. The full InChI is InChI=1S/C17H24O7/c1-11(6-5-7-17(20)21-4)14-8-9-15(23-13(3)19)16(24-14)10-22-12(2)18/h5-6,8-9,11,14-16H,7,10H2,1-4H3/b6-5-/t11-,14+,15+,16+/m1/s1.
What are the key properties of methyl (Z,5R)-5-[(2S,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoate?
methyl (Z,5R)-5-[(2S,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoate has a molecular weight of 340.37 g/mol, XLogP of 1.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,5R)-5-[(2S,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoate is sourced from PubChem (CID 16758354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).