tert-butyl-dimethyl-[[(3R,5S,8R,9R,10R)-5,9,10-tris(methoxymethoxy)-8,15,15-trimethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-13-enyl]oxy]silane

C31H56O7Si — CID 117070434

IUPACtert-butyl-dimethyl-[[(3R,5S,8R,9R,10R)-5,9,10-tris(methoxymethoxy)-8,15,15-trimethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-13-enyl]oxy]silane
SMILESC=C1[C@@H](OCOC)CC[C@]2(C)[C@@H]1CC1C(O[Si](C)(C)C(C)(C)C)=CCC([C@@H](OCOC)[C@@H]2OCOC)C1(C)C
InChIInChI=1S/C31H56O7Si/c1-21-23-17-24-26(38-39(11,12)29(2,3)4)14-13-22(30(24,5)6)27(36-19-33-9)28(37-20-34-10)31(23,7)16-15-25(21)35-18-32-8/h14,22-25,27-28H,1,13,15-20H2,2-12H3/t22?,23-,24?,25+,27-,28+,31-/m1/s1
InChIKeyCXOMHXXLEJORNJ-OXLYSPDRSA-N
MW568.87 g/mol
LogP6.90
Rot. Bonds11

About tert-butyl-dimethyl-[[(3R,5S,8R,9R,10R)-5,9,10-tris(methoxymethoxy)-8,15,15-trimethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-13-enyl]oxy]silane

tert-butyl-dimethyl-[[(3R,5S,8R,9R,10R)-5,9,10-tris(methoxymethoxy)-8,15,15-trimethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-13-enyl]oxy]silane (PubChem CID 117070434) has the molecular formula C31H56O7Si and a molecular weight of 568.87 g/mol. Its IUPAC name is tert-butyl-dimethyl-[[(3R,5S,8R,9R,10R)-5,9,10-tris(methoxymethoxy)-8,15,15-trimethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-13-enyl]oxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[[(3R,5S,8R,9R,10R)-5,9,10-tris(methoxymethoxy)-8,15,15-trimethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-13-enyl]oxy]silane
PubChem CID117070434
Molecular FormulaC31H56O7Si
Molecular Weight568.87 g/mol
Exact Mass568.38
IUPAC Nametert-butyl-dimethyl-[[(3R,5S,8R,9R,10R)-5,9,10-tris(methoxymethoxy)-8,15,15-trimethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-13-enyl]oxy]silane
SMILESC=C1[C@@H](OCOC)CC[C@]2(C)[C@@H]1CC1C(O[Si](C)(C)C(C)(C)C)=CCC([C@@H](OCOC)[C@@H]2OCOC)C1(C)C
InChIInChI=1S/C31H56O7Si/c1-21-23-17-24-26(38-39(11,12)29(2,3)4)14-13-22(30(24,5)6)27(36-19-33-9)28(37-20-34-10)31(23,7)16-15-25(21)35-18-32-8/h14,22-25,27-28H,1,13,15-20H2,2-12H3/t22?,23-,24?,25+,27-,28+,31-/m1/s1
InChIKeyCXOMHXXLEJORNJ-OXLYSPDRSA-N
XLogP6.90
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.87
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,3S,4S,5S,8R,9S,11R)-4,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-diol
CID 14945839
(3S,4S,5S,8R,9R)-4,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-diol
CID 117070598
methyl (3S,3aS,5R,10aR,10bR)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(methoxymethoxy)-3a-methyl-2,3,4,5,7,10,10a,10b-octahydro-1H-cyclohepta[e]indene-8-carboxylate
CID 102041496
(3S,4S,5S,8R)-4,5,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-en-9-one
CID 117070426
tert-butyl-[[(1S,2R,4S,13S,16S)-6-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-5,9-dimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadec-5-enyl]oxy]-dimethylsilane
CID 155929220
(1R,2S,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-2-methyl-7-methylidenebicyclo[3.2.0]heptane-6,6-dicarbaldehyde
CID 71770386
[(2R,5S,7R,8S,9S,10R,12R,13R,14S,17S)-7,12-bis[[tert-butyl(dimethyl)silyl]oxy]-17-(methoxymethoxy)-2,9,13,14-tetramethyl-1,2,5,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]oxy-trimethylsilane
CID 25233347
[(3R,5S,8R,9S,10S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
CID 25068062
(1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol
CID 102482533
[(1R,4R,6R)-4-(methoxymethoxy)-7,7-dimethyl-3-bicyclo[4.1.0]hept-2-enyl] prop-2-enyl carbonate
CID 101084791
[(3S,5S,9S,10S,13S,14S)-17-bromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane
CID 138453850
[(3aR,4S,7aS)-1-[(3S)-7-(methoxymethoxy)-2,2,7-trimethyloctan-3-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
CID 10767094

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[[(3R,5S,8R,9R,10R)-5,9,10-tris(methoxymethoxy)-8,15,15-trimethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-13-enyl]oxy]silane?
The IUPAC name of tert-butyl-dimethyl-[[(3R,5S,8R,9R,10R)-5,9,10-tris(methoxymethoxy)-8,15,15-trimethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-13-enyl]oxy]silane (CID 117070434) is tert-butyl-dimethyl-[[(3R,5S,8R,9R,10R)-5,9,10-tris(methoxymethoxy)-8,15,15-trimethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-13-enyl]oxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[[(3R,5S,8R,9R,10R)-5,9,10-tris(methoxymethoxy)-8,15,15-trimethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-13-enyl]oxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[[(3R,5S,8R,9R,10R)-5,9,10-tris(methoxymethoxy)-8,15,15-trimethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-13-enyl]oxy]silane is C=C1[C@@H](OCOC)CC[C@]2(C)[C@@H]1CC1C(O[Si](C)(C)C(C)(C)C)=CCC([C@@H](OCOC)[C@@H]2OCOC)C1(C)C.
What is the InChIKey of tert-butyl-dimethyl-[[(3R,5S,8R,9R,10R)-5,9,10-tris(methoxymethoxy)-8,15,15-trimethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-13-enyl]oxy]silane?
The InChIKey is CXOMHXXLEJORNJ-OXLYSPDRSA-N. The full InChI is InChI=1S/C31H56O7Si/c1-21-23-17-24-26(38-39(11,12)29(2,3)4)14-13-22(30(24,5)6)27(36-19-33-9)28(37-20-34-10)31(23,7)16-15-25(21)35-18-32-8/h14,22-25,27-28H,1,13,15-20H2,2-12H3/t22?,23-,24?,25+,27-,28+,31-/m1/s1.
What are the key properties of tert-butyl-dimethyl-[[(3R,5S,8R,9R,10R)-5,9,10-tris(methoxymethoxy)-8,15,15-trimethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-13-enyl]oxy]silane?
tert-butyl-dimethyl-[[(3R,5S,8R,9R,10R)-5,9,10-tris(methoxymethoxy)-8,15,15-trimethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-13-enyl]oxy]silane has a molecular weight of 568.87 g/mol, XLogP of 6.90, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[[(3R,5S,8R,9R,10R)-5,9,10-tris(methoxymethoxy)-8,15,15-trimethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-13-enyl]oxy]silane is sourced from PubChem (CID 117070434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).