(1R,3S,5S,6S,7R,9Z,11S,13R,16S,17S)-5-[tert-butyl(dimethyl)silyl]oxy-6,10,13-trimethyl-16-propan-2-yltetracyclo[9.7.0.03,7.013,17]octadec-9-en-2-one

C30H52O2Si — CID 11091948

IUPAC(1R,3S,5S,6S,7R,9Z,11S,13R,16S,17S)-5-[tert-butyl(dimethyl)silyl]oxy-6,10,13-trimethyl-16-propan-2-yltetracyclo[9.7.0.03,7.013,17]octadec-9-en-2-one
SMILESC/C1=C/C[C@@H]2[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C(=O)[C@@H]2C[C@H]3[C@H](C(C)C)CC[C@]3(C)C[C@H]12
InChIInChI=1S/C30H52O2Si/c1-18(2)21-13-14-30(8)17-25-19(3)11-12-22-20(4)27(32-33(9,10)29(5,6)7)16-24(22)28(31)23(25)15-26(21)30/h11,18,20-27H,12-17H2,1-10H3/b19-11-/t20-,21-,22+,23+,24-,25+,26-,27-,30+/m0/s1
InChIKeyAXZBLLICBMIZMS-XZEIXNHBSA-N
MW472.83 g/mol
LogP8.28
Rot. Bonds3

About (1R,3S,5S,6S,7R,9Z,11S,13R,16S,17S)-5-[tert-butyl(dimethyl)silyl]oxy-6,10,13-trimethyl-16-propan-2-yltetracyclo[9.7.0.03,7.013,17]octadec-9-en-2-one

(1R,3S,5S,6S,7R,9Z,11S,13R,16S,17S)-5-[tert-butyl(dimethyl)silyl]oxy-6,10,13-trimethyl-16-propan-2-yltetracyclo[9.7.0.03,7.013,17]octadec-9-en-2-one (PubChem CID 11091948) has the molecular formula C30H52O2Si and a molecular weight of 472.83 g/mol. Its IUPAC name is (1R,3S,5S,6S,7R,9Z,11S,13R,16S,17S)-5-[tert-butyl(dimethyl)silyl]oxy-6,10,13-trimethyl-16-propan-2-yltetracyclo[9.7.0.03,7.013,17]octadec-9-en-2-one.

Molecular Properties

Compound Name(1R,3S,5S,6S,7R,9Z,11S,13R,16S,17S)-5-[tert-butyl(dimethyl)silyl]oxy-6,10,13-trimethyl-16-propan-2-yltetracyclo[9.7.0.03,7.013,17]octadec-9-en-2-one
PubChem CID11091948
Molecular FormulaC30H52O2Si
Molecular Weight472.83 g/mol
Exact Mass472.37
IUPAC Name(1R,3S,5S,6S,7R,9Z,11S,13R,16S,17S)-5-[tert-butyl(dimethyl)silyl]oxy-6,10,13-trimethyl-16-propan-2-yltetracyclo[9.7.0.03,7.013,17]octadec-9-en-2-one
SMILESC/C1=C/C[C@@H]2[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C(=O)[C@@H]2C[C@H]3[C@H](C(C)C)CC[C@]3(C)C[C@H]12
InChIInChI=1S/C30H52O2Si/c1-18(2)21-13-14-30(8)17-25-19(3)11-12-22-20(4)27(32-33(9,10)29(5,6)7)16-24(22)28(31)23(25)15-26(21)30/h11,18,20-27H,12-17H2,1-10H3/b19-11-/t20-,21-,22+,23+,24-,25+,26-,27-,30+/m0/s1
InChIKeyAXZBLLICBMIZMS-XZEIXNHBSA-N
XLogP8.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.83
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3S,5S,6S,7R,9Z,11S,13R,16S,17S)-5-[tert-butyl(dimethyl)silyl]oxy-6,10,13-trimethyl-16-propan-2-yltetracyclo[9.7.0.03,7.013,17]octadec-9-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,4R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[4.3.1.02,4]decan-5-one
CID 177438963
(1S,5S,6S,7S,9E,11S,13S,16S,17S)-2,6,13-trimethyl-16-propan-2-yl-5-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxytetracyclo[9.7.0.03,7.013,17]octadeca-2,9-diene-10-carbaldehyde
CID 163062851
(1R,4R,5R,9R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-dien-2-one
CID 10961339
tert-butyl-dimethyl-[(1R,5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]oxysilane
CID 134859193
(1S,3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethylbicyclo[2.2.2]octan-2-one
CID 124605260
(2R,3R,3aS,7S,7aS)-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
CID 10357243
(1S,4S,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.2]octan-2-one
CID 102472445
(6R,6aR,8S,9S,9aS,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethyl-6-trimethylsilyloxy-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 10972464
(1R,2S,5S,6R,9R,11R,13S,14S,17R)-2,6,17-trimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadecan-10-one
CID 95565368
(3a,4-dimethyl-1,2,3,6,7,7a-hexahydroinden-1-yl)oxy-tert-butyl-dimethylsilane
CID 75218881
(1R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-10,11,11-trimethylbicyclo[5.3.1]undec-9-en-2-one
CID 10689364
1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-7-en-9-ol
CID 163114143

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S,6S,7R,9Z,11S,13R,16S,17S)-5-[tert-butyl(dimethyl)silyl]oxy-6,10,13-trimethyl-16-propan-2-yltetracyclo[9.7.0.03,7.013,17]octadec-9-en-2-one?
The IUPAC name of (1R,3S,5S,6S,7R,9Z,11S,13R,16S,17S)-5-[tert-butyl(dimethyl)silyl]oxy-6,10,13-trimethyl-16-propan-2-yltetracyclo[9.7.0.03,7.013,17]octadec-9-en-2-one (CID 11091948) is (1R,3S,5S,6S,7R,9Z,11S,13R,16S,17S)-5-[tert-butyl(dimethyl)silyl]oxy-6,10,13-trimethyl-16-propan-2-yltetracyclo[9.7.0.03,7.013,17]octadec-9-en-2-one.
What is the SMILES notation for (1R,3S,5S,6S,7R,9Z,11S,13R,16S,17S)-5-[tert-butyl(dimethyl)silyl]oxy-6,10,13-trimethyl-16-propan-2-yltetracyclo[9.7.0.03,7.013,17]octadec-9-en-2-one?
The canonical SMILES for (1R,3S,5S,6S,7R,9Z,11S,13R,16S,17S)-5-[tert-butyl(dimethyl)silyl]oxy-6,10,13-trimethyl-16-propan-2-yltetracyclo[9.7.0.03,7.013,17]octadec-9-en-2-one is C/C1=C/C[C@@H]2[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C(=O)[C@@H]2C[C@H]3[C@H](C(C)C)CC[C@]3(C)C[C@H]12.
What is the InChIKey of (1R,3S,5S,6S,7R,9Z,11S,13R,16S,17S)-5-[tert-butyl(dimethyl)silyl]oxy-6,10,13-trimethyl-16-propan-2-yltetracyclo[9.7.0.03,7.013,17]octadec-9-en-2-one?
The InChIKey is AXZBLLICBMIZMS-XZEIXNHBSA-N. The full InChI is InChI=1S/C30H52O2Si/c1-18(2)21-13-14-30(8)17-25-19(3)11-12-22-20(4)27(32-33(9,10)29(5,6)7)16-24(22)28(31)23(25)15-26(21)30/h11,18,20-27H,12-17H2,1-10H3/b19-11-/t20-,21-,22+,23+,24-,25+,26-,27-,30+/m0/s1.
What are the key properties of (1R,3S,5S,6S,7R,9Z,11S,13R,16S,17S)-5-[tert-butyl(dimethyl)silyl]oxy-6,10,13-trimethyl-16-propan-2-yltetracyclo[9.7.0.03,7.013,17]octadec-9-en-2-one?
(1R,3S,5S,6S,7R,9Z,11S,13R,16S,17S)-5-[tert-butyl(dimethyl)silyl]oxy-6,10,13-trimethyl-16-propan-2-yltetracyclo[9.7.0.03,7.013,17]octadec-9-en-2-one has a molecular weight of 472.83 g/mol, XLogP of 8.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S,6S,7R,9Z,11S,13R,16S,17S)-5-[tert-butyl(dimethyl)silyl]oxy-6,10,13-trimethyl-16-propan-2-yltetracyclo[9.7.0.03,7.013,17]octadec-9-en-2-one is sourced from PubChem (CID 11091948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).