(4R)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one

C20H28O6Si — CID 101038583

IUPAC(4R)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one
SMILESC=C1C(=O)OC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1cc2c(cc1OC)OCO2
InChIInChI=1S/C20H28O6Si/c1-12-14(10-23-19(12)21)18(26-27(6,7)20(2,3)4)13-8-16-17(25-11-24-16)9-15(13)22-5/h8-9,14,18H,1,10-11H2,2-7H3/t14-,18+/m0/s1
InChIKeyAGSZKPSDGAMZNP-KBXCAEBGSA-N
MW392.52 g/mol
LogP4.22
Rot. Bonds5

About (4R)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one

(4R)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one (PubChem CID 101038583) has the molecular formula C20H28O6Si and a molecular weight of 392.52 g/mol. Its IUPAC name is (4R)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name(4R)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one
PubChem CID101038583
Molecular FormulaC20H28O6Si
Molecular Weight392.52 g/mol
Exact Mass392.17
IUPAC Name(4R)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one
SMILESC=C1C(=O)OC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1cc2c(cc1OC)OCO2
InChIInChI=1S/C20H28O6Si/c1-12-14(10-23-19(12)21)18(26-27(6,7)20(2,3)4)13-8-16-17(25-11-24-16)9-15(13)22-5/h8-9,14,18H,1,10-11H2,2-7H3/t14-,18+/m0/s1
InChIKeyAGSZKPSDGAMZNP-KBXCAEBGSA-N
XLogP4.22
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4R)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one 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 (4R)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one?
The IUPAC name of (4R)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one (CID 101038583) is (4R)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one.
What is the SMILES notation for (4R)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one?
The canonical SMILES for (4R)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one is C=C1C(=O)OC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1cc2c(cc1OC)OCO2.
What is the InChIKey of (4R)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one?
The InChIKey is AGSZKPSDGAMZNP-KBXCAEBGSA-N. The full InChI is InChI=1S/C20H28O6Si/c1-12-14(10-23-19(12)21)18(26-27(6,7)20(2,3)4)13-8-16-17(25-11-24-16)9-15(13)22-5/h8-9,14,18H,1,10-11H2,2-7H3/t14-,18+/m0/s1.
What are the key properties of (4R)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one?
(4R)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one has a molecular weight of 392.52 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(S)-[tert-butyl(dimethyl)silyl]oxy-(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one is sourced from PubChem (CID 101038583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).