5-[(E)-3-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-7-methoxy-2,2-dimethyl-1,3-benzodioxin-4-one

C26H40O7Si — CID 122220301

IUPAC5-[(E)-3-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-7-methoxy-2,2-dimethyl-1,3-benzodioxin-4-one
SMILESCOc1cc(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2CO[Si](C)(C)C(C)(C)C)c2c(c1)OC(C)(C)OC2=O
InChIInChI=1S/C26H40O7Si/c1-24(2,3)34(9,10)29-16-21-19(30-25(4,5)32-21)13-11-12-17-14-18(28-8)15-20-22(17)23(27)33-26(6,7)31-20/h11-12,14-15,19,21H,13,16H2,1-10H3/b12-11+/t19-,21+/m0/s1
InChIKeyYFOLFHYRKYCTBA-RTIYCVIDSA-N
MW492.69 g/mol
LogP5.93
Rot. Bonds7

About 5-[(E)-3-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-7-methoxy-2,2-dimethyl-1,3-benzodioxin-4-one

5-[(E)-3-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-7-methoxy-2,2-dimethyl-1,3-benzodioxin-4-one (PubChem CID 122220301) has the molecular formula C26H40O7Si and a molecular weight of 492.69 g/mol. Its IUPAC name is 5-[(E)-3-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-7-methoxy-2,2-dimethyl-1,3-benzodioxin-4-one.

Molecular Properties

Compound Name5-[(E)-3-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-7-methoxy-2,2-dimethyl-1,3-benzodioxin-4-one
PubChem CID122220301
Molecular FormulaC26H40O7Si
Molecular Weight492.69 g/mol
Exact Mass492.25
IUPAC Name5-[(E)-3-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-7-methoxy-2,2-dimethyl-1,3-benzodioxin-4-one
SMILESCOc1cc(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2CO[Si](C)(C)C(C)(C)C)c2c(c1)OC(C)(C)OC2=O
InChIInChI=1S/C26H40O7Si/c1-24(2,3)34(9,10)29-16-21-19(30-25(4,5)32-21)13-11-12-17-14-18(28-8)15-20-22(17)23(27)33-26(6,7)31-20/h11-12,14-15,19,21H,13,16H2,1-10H3/b12-11+/t19-,21+/m0/s1
InChIKeyYFOLFHYRKYCTBA-RTIYCVIDSA-N
XLogP5.93
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.69
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[(E)-3-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-7-methoxy-2,2-dimethyl-1,3-benzodioxin-4-one with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[5-[(E)-3-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]-N-ethylcarbamate
CID 58304939
7-methoxy-5-(7-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-5-yl)-2,2-dimethyl-1,3-benzodioxin-4-one
CID 42637614
tert-butyl-[[(4R,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane
CID 53360059
tert-butyl-[[(4R,5R)-5-[(2S)-2-methoxy-3-(3-methoxyphenyl)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane
CID 102155756
CID 59466586
CID 59466586
CID 59466919
CID 59466919
(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 14283028
CID 58304736
CID 58304736
2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate
CID 89025022
2-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 138967635
2,2-dimethyl-7-phenylmethoxy-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzodioxin-4-one
CID 163207670
(4R,4aS,8aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-6-one
CID 46914553

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-7-methoxy-2,2-dimethyl-1,3-benzodioxin-4-one?
The IUPAC name of 5-[(E)-3-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-7-methoxy-2,2-dimethyl-1,3-benzodioxin-4-one (CID 122220301) is 5-[(E)-3-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-7-methoxy-2,2-dimethyl-1,3-benzodioxin-4-one.
What is the SMILES notation for 5-[(E)-3-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-7-methoxy-2,2-dimethyl-1,3-benzodioxin-4-one?
The canonical SMILES for 5-[(E)-3-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-7-methoxy-2,2-dimethyl-1,3-benzodioxin-4-one is COc1cc(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2CO[Si](C)(C)C(C)(C)C)c2c(c1)OC(C)(C)OC2=O.
What is the InChIKey of 5-[(E)-3-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-7-methoxy-2,2-dimethyl-1,3-benzodioxin-4-one?
The InChIKey is YFOLFHYRKYCTBA-RTIYCVIDSA-N. The full InChI is InChI=1S/C26H40O7Si/c1-24(2,3)34(9,10)29-16-21-19(30-25(4,5)32-21)13-11-12-17-14-18(28-8)15-20-22(17)23(27)33-26(6,7)31-20/h11-12,14-15,19,21H,13,16H2,1-10H3/b12-11+/t19-,21+/m0/s1.
What are the key properties of 5-[(E)-3-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-7-methoxy-2,2-dimethyl-1,3-benzodioxin-4-one?
5-[(E)-3-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-7-methoxy-2,2-dimethyl-1,3-benzodioxin-4-one has a molecular weight of 492.69 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-7-methoxy-2,2-dimethyl-1,3-benzodioxin-4-one is sourced from PubChem (CID 122220301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).