(2R,3aS,7aR)-7a-methyl-2-[2-tri(propan-2-yl)silyloxyethyl]-3a,4-dihydro-1,3-benzodioxol-5-one

C19H34O4Si — CID 135024283

IUPAC(2R,3aS,7aR)-7a-methyl-2-[2-tri(propan-2-yl)silyloxyethyl]-3a,4-dihydro-1,3-benzodioxol-5-one
SMILESCC(C)[Si](OCC[C@@H]1O[C@H]2CC(=O)C=C[C@@]2(C)O1)(C(C)C)C(C)C
InChIInChI=1S/C19H34O4Si/c1-13(2)24(14(3)4,15(5)6)21-11-9-18-22-17-12-16(20)8-10-19(17,7)23-18/h8,10,13-15,17-18H,9,11-12H2,1-7H3/t17-,18+,19+/m0/s1
InChIKeySCBJWFVVQAQHDJ-IPMKNSEASA-N
MW354.56 g/mol
LogP4.60
Rot. Bonds7

About (2R,3aS,7aR)-7a-methyl-2-[2-tri(propan-2-yl)silyloxyethyl]-3a,4-dihydro-1,3-benzodioxol-5-one

(2R,3aS,7aR)-7a-methyl-2-[2-tri(propan-2-yl)silyloxyethyl]-3a,4-dihydro-1,3-benzodioxol-5-one (PubChem CID 135024283) has the molecular formula C19H34O4Si and a molecular weight of 354.56 g/mol. Its IUPAC name is (2R,3aS,7aR)-7a-methyl-2-[2-tri(propan-2-yl)silyloxyethyl]-3a,4-dihydro-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(2R,3aS,7aR)-7a-methyl-2-[2-tri(propan-2-yl)silyloxyethyl]-3a,4-dihydro-1,3-benzodioxol-5-one
PubChem CID135024283
Molecular FormulaC19H34O4Si
Molecular Weight354.56 g/mol
Exact Mass354.22
IUPAC Name(2R,3aS,7aR)-7a-methyl-2-[2-tri(propan-2-yl)silyloxyethyl]-3a,4-dihydro-1,3-benzodioxol-5-one
SMILESCC(C)[Si](OCC[C@@H]1O[C@H]2CC(=O)C=C[C@@]2(C)O1)(C(C)C)C(C)C
InChIInChI=1S/C19H34O4Si/c1-13(2)24(14(3)4,15(5)6)21-11-9-18-22-17-12-16(20)8-10-19(17,7)23-18/h8,10,13-15,17-18H,9,11-12H2,1-7H3/t17-,18+,19+/m0/s1
InChIKeySCBJWFVVQAQHDJ-IPMKNSEASA-N
XLogP4.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.56
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aR,7S,7aR)-3a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one
CID 140808402
(2R)-2-[(E)-2-[(4R,5R)-2,2,4-trimethyl-5-(2-oxo-4-trimethylsilylbut-3-ynyl)-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-6-one
CID 11164771
(2R)-2-[(E)-2-[(4S,5R)-2,2,4-trimethyl-5-(2-oxo-4-trimethylsilylbut-3-ynyl)-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-6-one
CID 101383052
(2R,3aS,7aR)-2-(2,2-dimethylpropyl)-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364650
(2R,3aS,7aR)-7a-methyl-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364653
(2R,3aS,7aR)-2-but-3-enyl-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364654
(2S,3aS,7aR)-7a-methyl-2-propan-2-yl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 135024397
(3S,4aS,8aR)-8a-methyl-3-[2-tri(propan-2-yl)silyloxyethyl]-4a,5-dihydro-1,2,4-benzotrioxin-6-one
CID 154714147
(3R,4R,Z)-2-((1,3-dioxolan-2-yl)methylene)-4-((tert-butyldimethylsilyl)oxy)-3-vinylcyclopentan-1-one
CID 155818508
9-[[Tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dioxaspiro[4.5]dec-6-en-8-one
CID 166438065
(3aR,7aR)-3a-[(Z)-5,5-dimethoxypent-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one
CID 140808406
(2Z,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-ylmethylidene)-3-ethenylcyclopentan-1-one
CID 174152017

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,7aR)-7a-methyl-2-[2-tri(propan-2-yl)silyloxyethyl]-3a,4-dihydro-1,3-benzodioxol-5-one?
The IUPAC name of (2R,3aS,7aR)-7a-methyl-2-[2-tri(propan-2-yl)silyloxyethyl]-3a,4-dihydro-1,3-benzodioxol-5-one (CID 135024283) is (2R,3aS,7aR)-7a-methyl-2-[2-tri(propan-2-yl)silyloxyethyl]-3a,4-dihydro-1,3-benzodioxol-5-one.
What is the SMILES notation for (2R,3aS,7aR)-7a-methyl-2-[2-tri(propan-2-yl)silyloxyethyl]-3a,4-dihydro-1,3-benzodioxol-5-one?
The canonical SMILES for (2R,3aS,7aR)-7a-methyl-2-[2-tri(propan-2-yl)silyloxyethyl]-3a,4-dihydro-1,3-benzodioxol-5-one is CC(C)[Si](OCC[C@@H]1O[C@H]2CC(=O)C=C[C@@]2(C)O1)(C(C)C)C(C)C.
What is the InChIKey of (2R,3aS,7aR)-7a-methyl-2-[2-tri(propan-2-yl)silyloxyethyl]-3a,4-dihydro-1,3-benzodioxol-5-one?
The InChIKey is SCBJWFVVQAQHDJ-IPMKNSEASA-N. The full InChI is InChI=1S/C19H34O4Si/c1-13(2)24(14(3)4,15(5)6)21-11-9-18-22-17-12-16(20)8-10-19(17,7)23-18/h8,10,13-15,17-18H,9,11-12H2,1-7H3/t17-,18+,19+/m0/s1.
What are the key properties of (2R,3aS,7aR)-7a-methyl-2-[2-tri(propan-2-yl)silyloxyethyl]-3a,4-dihydro-1,3-benzodioxol-5-one?
(2R,3aS,7aR)-7a-methyl-2-[2-tri(propan-2-yl)silyloxyethyl]-3a,4-dihydro-1,3-benzodioxol-5-one has a molecular weight of 354.56 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7aR)-7a-methyl-2-[2-tri(propan-2-yl)silyloxyethyl]-3a,4-dihydro-1,3-benzodioxol-5-one is sourced from PubChem (CID 135024283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).