tributyl-[(Z)-[(1S,2R,6R,8S,9R)-8-methyl-12-methylidene-5,7,10-trioxatricyclo[7.3.0.02,6]dodecan-3-ylidene]methyl]stannane

C24H42O3Sn — CID 10767604

IUPACtributyl-[(Z)-[(1S,2R,6R,8S,9R)-8-methyl-12-methylidene-5,7,10-trioxatricyclo[7.3.0.02,6]dodecan-3-ylidene]methyl]stannane
SMILESC=C1CO[C@@H]2[C@H]1[C@@H]1/C(=C/[Sn](CCCC)(CCCC)CCCC)CO[C@@H]1O[C@H]2C
InChIInChI=1S/C12H15O3.3C4H9.Sn/c1-6-4-13-11-8(3)15-12-10(9(6)11)7(2)5-14-12;3*1-3-4-2;/h2,8-12H,1,4-5H2,3H3;3*1,3-4H2,2H3;/t8-,9+,10-,11-,12+;;;;/m0..../s1
InChIKeyPEXMVUJEJKTDPH-MOKYGPORSA-N
MW497.31 g/mol
LogP6.26
Rot. Bonds10

About tributyl-[(Z)-[(1S,2R,6R,8S,9R)-8-methyl-12-methylidene-5,7,10-trioxatricyclo[7.3.0.02,6]dodecan-3-ylidene]methyl]stannane

tributyl-[(Z)-[(1S,2R,6R,8S,9R)-8-methyl-12-methylidene-5,7,10-trioxatricyclo[7.3.0.02,6]dodecan-3-ylidene]methyl]stannane (PubChem CID 10767604) has the molecular formula C24H42O3Sn and a molecular weight of 497.31 g/mol. Its IUPAC name is tributyl-[(Z)-[(1S,2R,6R,8S,9R)-8-methyl-12-methylidene-5,7,10-trioxatricyclo[7.3.0.02,6]dodecan-3-ylidene]methyl]stannane.

Molecular Properties

Compound Nametributyl-[(Z)-[(1S,2R,6R,8S,9R)-8-methyl-12-methylidene-5,7,10-trioxatricyclo[7.3.0.02,6]dodecan-3-ylidene]methyl]stannane
PubChem CID10767604
Molecular FormulaC24H42O3Sn
Molecular Weight497.31 g/mol
Exact Mass498.22
IUPAC Nametributyl-[(Z)-[(1S,2R,6R,8S,9R)-8-methyl-12-methylidene-5,7,10-trioxatricyclo[7.3.0.02,6]dodecan-3-ylidene]methyl]stannane
SMILESC=C1CO[C@@H]2[C@H]1[C@@H]1/C(=C/[Sn](CCCC)(CCCC)CCCC)CO[C@@H]1O[C@H]2C
InChIInChI=1S/C12H15O3.3C4H9.Sn/c1-6-4-13-11-8(3)15-12-10(9(6)11)7(2)5-14-12;3*1-3-4-2;/h2,8-12H,1,4-5H2,3H3;3*1,3-4H2,2H3;/t8-,9+,10-,11-,12+;;;;/m0..../s1
InChIKeyPEXMVUJEJKTDPH-MOKYGPORSA-N
XLogP6.26
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.31
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tributyl-[(Z)-[(1S,2R,6R,8S,9R)-8-methyl-12-methylidene-5,7,10-trioxatricyclo[7.3.0.02,6]dodecan-3-ylidene]methyl]stannane with MolForge

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Related Compounds

tert-butyl-[[(1R,2S,6S,8R,9S)-3,12-dimethylidene-5,7,10-trioxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-dimethylsilane
CID 135003162
(1R,4S,10R,12S,13R,14R)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-6-ene
CID 10584482
5-ethoxy-7-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-furo[2,3-c]pyran
CID 20764067
2-methyl-3-methylidene-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran
CID 56998353
(2S,8S,9R)-4,4,11,11-tetramethyl-8-prop-1-en-2-yl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 58013643
(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-8-prop-1-en-2-yl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 66915906
(1R,8S,9R)-4,4,11,11-tetramethyl-8-prop-1-en-2-yl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 70451173
(1R,2S,6S,8S)-4,4,11,11-tetramethyl-8-prop-1-en-2-yl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 117980547
(1R,2S,6S,8R,9S)-4,4,11,11-tetramethyl-8-prop-1-en-2-yl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 140254660
(2R,6S)-6-[2-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]ethyl]-2,4-dimethyl-3-methylideneoxane
CID 146529718
(2R,4R,6S)-6-[2-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]ethyl]-2,4-dimethyl-3-methylideneoxane
CID 146531557
tributyl-[[(1R,4R,6S,7R,11S,12R)-6-methyl-3,5,8-trioxatetracyclo[8.2.1.04,12.07,11]tridec-10(13)-en-1-yl]methyl]stannane
CID 10505459

Frequently Asked Questions

What is the IUPAC name of tributyl-[(Z)-[(1S,2R,6R,8S,9R)-8-methyl-12-methylidene-5,7,10-trioxatricyclo[7.3.0.02,6]dodecan-3-ylidene]methyl]stannane?
The IUPAC name of tributyl-[(Z)-[(1S,2R,6R,8S,9R)-8-methyl-12-methylidene-5,7,10-trioxatricyclo[7.3.0.02,6]dodecan-3-ylidene]methyl]stannane (CID 10767604) is tributyl-[(Z)-[(1S,2R,6R,8S,9R)-8-methyl-12-methylidene-5,7,10-trioxatricyclo[7.3.0.02,6]dodecan-3-ylidene]methyl]stannane.
What is the SMILES notation for tributyl-[(Z)-[(1S,2R,6R,8S,9R)-8-methyl-12-methylidene-5,7,10-trioxatricyclo[7.3.0.02,6]dodecan-3-ylidene]methyl]stannane?
The canonical SMILES for tributyl-[(Z)-[(1S,2R,6R,8S,9R)-8-methyl-12-methylidene-5,7,10-trioxatricyclo[7.3.0.02,6]dodecan-3-ylidene]methyl]stannane is C=C1CO[C@@H]2[C@H]1[C@@H]1/C(=C/[Sn](CCCC)(CCCC)CCCC)CO[C@@H]1O[C@H]2C.
What is the InChIKey of tributyl-[(Z)-[(1S,2R,6R,8S,9R)-8-methyl-12-methylidene-5,7,10-trioxatricyclo[7.3.0.02,6]dodecan-3-ylidene]methyl]stannane?
The InChIKey is PEXMVUJEJKTDPH-MOKYGPORSA-N. The full InChI is InChI=1S/C12H15O3.3C4H9.Sn/c1-6-4-13-11-8(3)15-12-10(9(6)11)7(2)5-14-12;3*1-3-4-2;/h2,8-12H,1,4-5H2,3H3;3*1,3-4H2,2H3;/t8-,9+,10-,11-,12+;;;;/m0..../s1.
What are the key properties of tributyl-[(Z)-[(1S,2R,6R,8S,9R)-8-methyl-12-methylidene-5,7,10-trioxatricyclo[7.3.0.02,6]dodecan-3-ylidene]methyl]stannane?
tributyl-[(Z)-[(1S,2R,6R,8S,9R)-8-methyl-12-methylidene-5,7,10-trioxatricyclo[7.3.0.02,6]dodecan-3-ylidene]methyl]stannane has a molecular weight of 497.31 g/mol, XLogP of 6.26, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[(Z)-[(1S,2R,6R,8S,9R)-8-methyl-12-methylidene-5,7,10-trioxatricyclo[7.3.0.02,6]dodecan-3-ylidene]methyl]stannane is sourced from PubChem (CID 10767604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).