(1R,3R,4S,8S,9R,12R,17R)-17-[tert-butyl(dimethyl)silyl]oxy-3,6,6-trimethyl-10-methylidene-5,7-dioxatetracyclo[10.4.1.01,8.04,8]heptadecan-9-ol

C25H44O4Si — CID 99959947

IUPAC(1R,3R,4S,8S,9R,12R,17R)-17-[tert-butyl(dimethyl)silyl]oxy-3,6,6-trimethyl-10-methylidene-5,7-dioxatetracyclo[10.4.1.01,8.04,8]heptadecan-9-ol
SMILESC=C1C[C@H]2CCCC[C@@]3(C[C@@H](C)[C@@H]4OC(C)(C)O[C@@]43[C@@H]1O)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H44O4Si/c1-16-14-18-12-10-11-13-24(21(18)28-30(8,9)22(3,4)5)15-17(2)20-25(24,19(16)26)29-23(6,7)27-20/h17-21,26H,1,10-15H2,2-9H3/t17-,18-,19-,20+,21-,24-,25+/m1/s1
InChIKeyMNYIPKPYTRTOGC-CZIXYAIYSA-N
MW436.71 g/mol
LogP5.80
Rot. Bonds2

About (1R,3R,4S,8S,9R,12R,17R)-17-[tert-butyl(dimethyl)silyl]oxy-3,6,6-trimethyl-10-methylidene-5,7-dioxatetracyclo[10.4.1.01,8.04,8]heptadecan-9-ol

(1R,3R,4S,8S,9R,12R,17R)-17-[tert-butyl(dimethyl)silyl]oxy-3,6,6-trimethyl-10-methylidene-5,7-dioxatetracyclo[10.4.1.01,8.04,8]heptadecan-9-ol (PubChem CID 99959947) has the molecular formula C25H44O4Si and a molecular weight of 436.71 g/mol. Its IUPAC name is (1R,3R,4S,8S,9R,12R,17R)-17-[tert-butyl(dimethyl)silyl]oxy-3,6,6-trimethyl-10-methylidene-5,7-dioxatetracyclo[10.4.1.01,8.04,8]heptadecan-9-ol.

Molecular Properties

Compound Name(1R,3R,4S,8S,9R,12R,17R)-17-[tert-butyl(dimethyl)silyl]oxy-3,6,6-trimethyl-10-methylidene-5,7-dioxatetracyclo[10.4.1.01,8.04,8]heptadecan-9-ol
PubChem CID99959947
Molecular FormulaC25H44O4Si
Molecular Weight436.71 g/mol
Exact Mass436.30
IUPAC Name(1R,3R,4S,8S,9R,12R,17R)-17-[tert-butyl(dimethyl)silyl]oxy-3,6,6-trimethyl-10-methylidene-5,7-dioxatetracyclo[10.4.1.01,8.04,8]heptadecan-9-ol
SMILESC=C1C[C@H]2CCCC[C@@]3(C[C@@H](C)[C@@H]4OC(C)(C)O[C@@]43[C@@H]1O)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H44O4Si/c1-16-14-18-12-10-11-13-24(21(18)28-30(8,9)22(3,4)5)15-17(2)20-25(24,19(16)26)29-23(6,7)27-20/h17-21,26H,1,10-15H2,2-9H3/t17-,18-,19-,20+,21-,24-,25+/m1/s1
InChIKeyMNYIPKPYTRTOGC-CZIXYAIYSA-N
XLogP5.80
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.71
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3R,4S,8S,9R,12R,17R)-17-[tert-butyl(dimethyl)silyl]oxy-3,6,6-trimethyl-10-methylidene-5,7-dioxatetracyclo[10.4.1.01,8.04,8]heptadecan-9-ol with MolForge

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Related Compounds

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CID 99772098
tert-butyl-[[(4R)-6,8-dimethyl-9-methylidene-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-yl]oxy]-dimethylsilane
CID 101189658
(1S,2R,5R,6R,7S,8R,9S,10R,12S,13S,17R)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,5,6,8,12,15,15,17-octamethylspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-10,2'-oxirane]-3-one
CID 101042351
tert-butyl-dimethyl-(4-methylidenespiro[4.4]nonan-1-yl)oxysilane
CID 171844194
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CID 158464609
(1S,5S,9S,14R)-14-[tert-butyl(dimethyl)silyl]oxytricyclo[7.4.1.01,5]tetradecane-4,6-dione
CID 99771800
(2'S,3aS,4R,6R,6aR)-2'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclopentane]-6-ol
CID 11573754
(1S,2R,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-8-cyclohexyl-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-ol
CID 140868873
(1S,3S,4R,5S,7S,8R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dioxatricyclo[3.3.1.13,7]decane-1,3-diol
CID 139060551
(1R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-4-methylidenecyclohexane-1,3-diol
CID 89472494
[(2S,3R,5R)-3-bromo-2-[tert-butyl(dimethyl)silyl]oxy-5-cyclohexyloxolan-3-yl]methyl-trimethylsilane
CID 11305476

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,8S,9R,12R,17R)-17-[tert-butyl(dimethyl)silyl]oxy-3,6,6-trimethyl-10-methylidene-5,7-dioxatetracyclo[10.4.1.01,8.04,8]heptadecan-9-ol?
The IUPAC name of (1R,3R,4S,8S,9R,12R,17R)-17-[tert-butyl(dimethyl)silyl]oxy-3,6,6-trimethyl-10-methylidene-5,7-dioxatetracyclo[10.4.1.01,8.04,8]heptadecan-9-ol (CID 99959947) is (1R,3R,4S,8S,9R,12R,17R)-17-[tert-butyl(dimethyl)silyl]oxy-3,6,6-trimethyl-10-methylidene-5,7-dioxatetracyclo[10.4.1.01,8.04,8]heptadecan-9-ol.
What is the SMILES notation for (1R,3R,4S,8S,9R,12R,17R)-17-[tert-butyl(dimethyl)silyl]oxy-3,6,6-trimethyl-10-methylidene-5,7-dioxatetracyclo[10.4.1.01,8.04,8]heptadecan-9-ol?
The canonical SMILES for (1R,3R,4S,8S,9R,12R,17R)-17-[tert-butyl(dimethyl)silyl]oxy-3,6,6-trimethyl-10-methylidene-5,7-dioxatetracyclo[10.4.1.01,8.04,8]heptadecan-9-ol is C=C1C[C@H]2CCCC[C@@]3(C[C@@H](C)[C@@H]4OC(C)(C)O[C@@]43[C@@H]1O)[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,3R,4S,8S,9R,12R,17R)-17-[tert-butyl(dimethyl)silyl]oxy-3,6,6-trimethyl-10-methylidene-5,7-dioxatetracyclo[10.4.1.01,8.04,8]heptadecan-9-ol?
The InChIKey is MNYIPKPYTRTOGC-CZIXYAIYSA-N. The full InChI is InChI=1S/C25H44O4Si/c1-16-14-18-12-10-11-13-24(21(18)28-30(8,9)22(3,4)5)15-17(2)20-25(24,19(16)26)29-23(6,7)27-20/h17-21,26H,1,10-15H2,2-9H3/t17-,18-,19-,20+,21-,24-,25+/m1/s1.
What are the key properties of (1R,3R,4S,8S,9R,12R,17R)-17-[tert-butyl(dimethyl)silyl]oxy-3,6,6-trimethyl-10-methylidene-5,7-dioxatetracyclo[10.4.1.01,8.04,8]heptadecan-9-ol?
(1R,3R,4S,8S,9R,12R,17R)-17-[tert-butyl(dimethyl)silyl]oxy-3,6,6-trimethyl-10-methylidene-5,7-dioxatetracyclo[10.4.1.01,8.04,8]heptadecan-9-ol has a molecular weight of 436.71 g/mol, XLogP of 5.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,8S,9R,12R,17R)-17-[tert-butyl(dimethyl)silyl]oxy-3,6,6-trimethyl-10-methylidene-5,7-dioxatetracyclo[10.4.1.01,8.04,8]heptadecan-9-ol is sourced from PubChem (CID 99959947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).