(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(trimethylstannylmethyl)oxolan-2-one

C16H22O4Sn — CID 10927404

IUPAC(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(trimethylstannylmethyl)oxolan-2-one
SMILESC[Sn](C)(C)C[C@@H]1C(=O)OC[C@@H]1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C13H13O4.3CH3.Sn/c1-8-10(6-15-13(8)14)4-9-2-3-11-12(5-9)17-7-16-11;;;;/h2-3,5,8,10H,1,4,6-7H2;3*1H3;/t8-,10-;;;;/m0..../s1
InChIKeyQTDCSXXIEYVQMJ-LGMVHSHUSA-N
MW397.06 g/mol
LogP3.09
Rot. Bonds4

About (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(trimethylstannylmethyl)oxolan-2-one

(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(trimethylstannylmethyl)oxolan-2-one (PubChem CID 10927404) has the molecular formula C16H22O4Sn and a molecular weight of 397.06 g/mol. Its IUPAC name is (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(trimethylstannylmethyl)oxolan-2-one.

Molecular Properties

Compound Name(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(trimethylstannylmethyl)oxolan-2-one
PubChem CID10927404
Molecular FormulaC16H22O4Sn
Molecular Weight397.06 g/mol
Exact Mass398.05
IUPAC Name(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(trimethylstannylmethyl)oxolan-2-one
SMILESC[Sn](C)(C)C[C@@H]1C(=O)OC[C@@H]1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C13H13O4.3CH3.Sn/c1-8-10(6-15-13(8)14)4-9-2-3-11-12(5-9)17-7-16-11;;;;/h2-3,5,8,10H,1,4,6-7H2;3*1H3;/t8-,10-;;;;/m0..../s1
InChIKeyQTDCSXXIEYVQMJ-LGMVHSHUSA-N
XLogP3.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.06
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one
CID 163061306
4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxy-5-phenylmethoxyphenyl)methyl]oxolan-2-one
CID 10874437
(3R,4R)-4-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-3-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one
CID 15168376
acetic acid;3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol
CID 71402885
4-(1,3-benzodioxol-5-ylmethyl)-3-[[3,4-bis(phenylmethoxy)-5-(trideuteriomethoxy)phenyl]methyl]oxolan-2-one
CID 10896967
(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[hydroxy-(3-methoxyphenyl)methyl]oxolan-2-one
CID 53320609
2-(1,3-benzodioxol-5-ylmethyl)indene-1,3-dione
CID 171384168
3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one
CID 72957977
[(S)-[(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]-(3,4,5-trimethoxyphenyl)methyl] acetate
CID 14409642
(3S,4R)-3-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
CID 163066875
(3R,4S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 162900594
cis-(1R,2S)-2-(1,3-benzodioxol-5-ylmethyl)cyclohexan-1-amine
CID 10633393

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(trimethylstannylmethyl)oxolan-2-one?
The IUPAC name of (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(trimethylstannylmethyl)oxolan-2-one (CID 10927404) is (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(trimethylstannylmethyl)oxolan-2-one.
What is the SMILES notation for (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(trimethylstannylmethyl)oxolan-2-one?
The canonical SMILES for (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(trimethylstannylmethyl)oxolan-2-one is C[Sn](C)(C)C[C@@H]1C(=O)OC[C@@H]1Cc1ccc2c(c1)OCO2.
What is the InChIKey of (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(trimethylstannylmethyl)oxolan-2-one?
The InChIKey is QTDCSXXIEYVQMJ-LGMVHSHUSA-N. The full InChI is InChI=1S/C13H13O4.3CH3.Sn/c1-8-10(6-15-13(8)14)4-9-2-3-11-12(5-9)17-7-16-11;;;;/h2-3,5,8,10H,1,4,6-7H2;3*1H3;/t8-,10-;;;;/m0..../s1.
What are the key properties of (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(trimethylstannylmethyl)oxolan-2-one?
(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(trimethylstannylmethyl)oxolan-2-one has a molecular weight of 397.06 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(trimethylstannylmethyl)oxolan-2-one is sourced from PubChem (CID 10927404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).