(7S,8R,10R,13S)-7-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-10-tributylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione

C39H70O6Si2 — CID 134870961

IUPAC(7S,8R,10R,13S)-7-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-10-tributylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione
SMILESC=CCC[C@@H]1OC(=O)OC2C(=O)C3C[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C([C@H](O[Si](CCCC)(CCCC)CCCC)C[C@@]21C)C3(C)C
InChIInChI=1S/C39H70O6Si2/c1-14-18-22-32-39(11)27-31(45-47(23-19-15-2,24-20-16-3)25-21-17-4)33-28(5)30(44-46(12,13)37(6,7)8)26-29(38(33,9)10)34(40)35(39)43-36(41)42-32/h14,29-32,35H,1,15-27H2,2-13H3/t29?,30-,31+,32-,35?,39+/m0/s1
InChIKeyBLFQRNFLFRPSQO-UDORZSJISA-N
MW691.15 g/mol
LogP11.32
Rot. Bonds16

About (7S,8R,10R,13S)-7-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-10-tributylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione

(7S,8R,10R,13S)-7-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-10-tributylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione (PubChem CID 134870961) has the molecular formula C39H70O6Si2 and a molecular weight of 691.15 g/mol. Its IUPAC name is (7S,8R,10R,13S)-7-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-10-tributylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione.

Molecular Properties

Compound Name(7S,8R,10R,13S)-7-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-10-tributylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione
PubChem CID134870961
Molecular FormulaC39H70O6Si2
Molecular Weight691.15 g/mol
Exact Mass690.47
IUPAC Name(7S,8R,10R,13S)-7-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-10-tributylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione
SMILESC=CCC[C@@H]1OC(=O)OC2C(=O)C3C[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C([C@H](O[Si](CCCC)(CCCC)CCCC)C[C@@]21C)C3(C)C
InChIInChI=1S/C39H70O6Si2/c1-14-18-22-32-39(11)27-31(45-47(23-19-15-2,24-20-16-3)25-21-17-4)33-28(5)30(44-46(12,13)37(6,7)8)26-29(38(33,9)10)34(40)35(39)43-36(41)42-32/h14,29-32,35H,1,15-27H2,2-13H3/t29?,30-,31+,32-,35?,39+/m0/s1
InChIKeyBLFQRNFLFRPSQO-UDORZSJISA-N
XLogP11.32
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.15
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (7S,8R,10R,13S)-7-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-10-tributylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione with MolForge

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Related Compounds

[(1S,5S,6R,10S,11S,13R,16S)-7,11,15,18,18-pentamethyl-3,12-dioxo-10-triethylsilyloxy-16-trimethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadeca-7,14-dien-13-yl] acetate
CID 164672319
(3S,7S,8R,10R,13S)-13-[[bis[bis(phosphanyl)phosphanyl]phosphanyl-bis(phosphanyl)phosphanylphosphanyl]-phosphanylphosphanyl]oxy-10-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-7-but-3-enyl-8,12,15,15-tetramethyl-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione
CID 59904681
(3S,7S,8R,10R,13S)-13-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-10-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-7-but-3-enyl-8,12,15,15-tetramethyl-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione
CID 59904690
(8R)-13-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-10-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-7-but-3-enyl-8,12,15,15-tetramethyl-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione
CID 59965761
(3S,7S,8R,10R,13S)-7-but-3-enyl-13-hydroxy-8,12,15,15-tetramethyl-10-triethylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione
CID 10994610
[(1S)-1-[(2R,4R,7S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,10,11,11-tetramethyl-5-oxo-2-triethylsilyloxy-4-bicyclo[5.3.1]undec-1(10)-enyl]pent-4-enyl] ethyl carbonate
CID 10995817
(1R,3S,7S,8R,10R,13S)-7-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-10-triethylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione
CID 11039328

Frequently Asked Questions

What is the IUPAC name of (7S,8R,10R,13S)-7-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-10-tributylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione?
The IUPAC name of (7S,8R,10R,13S)-7-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-10-tributylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione (CID 134870961) is (7S,8R,10R,13S)-7-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-10-tributylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione.
What is the SMILES notation for (7S,8R,10R,13S)-7-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-10-tributylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione?
The canonical SMILES for (7S,8R,10R,13S)-7-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-10-tributylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione is C=CCC[C@@H]1OC(=O)OC2C(=O)C3C[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C([C@H](O[Si](CCCC)(CCCC)CCCC)C[C@@]21C)C3(C)C.
What is the InChIKey of (7S,8R,10R,13S)-7-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-10-tributylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione?
The InChIKey is BLFQRNFLFRPSQO-UDORZSJISA-N. The full InChI is InChI=1S/C39H70O6Si2/c1-14-18-22-32-39(11)27-31(45-47(23-19-15-2,24-20-16-3)25-21-17-4)33-28(5)30(44-46(12,13)37(6,7)8)26-29(38(33,9)10)34(40)35(39)43-36(41)42-32/h14,29-32,35H,1,15-27H2,2-13H3/t29?,30-,31+,32-,35?,39+/m0/s1.
What are the key properties of (7S,8R,10R,13S)-7-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-10-tributylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione?
(7S,8R,10R,13S)-7-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-10-tributylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione has a molecular weight of 691.15 g/mol, XLogP of 11.32, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R,10R,13S)-7-but-3-enyl-13-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-10-tributylsilyloxy-4,6-dioxatricyclo[9.3.1.03,8]pentadec-11-ene-2,5-dione is sourced from PubChem (CID 134870961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).