(2R,4R,7R,9R,14R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one

C29H54O5SSi — CID 59439223

IUPAC(2R,4R,7R,9R,14R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
SMILESCOCOC1C[C@@](C)(SCCO[Si](C)(C)C(C)(C)C)C(=O)[C@H](C)C23CCC(OC)C2[C@@]1(C)[C@H](C)CC3
InChIInChI=1S/C29H54O5SSi/c1-20-12-14-29-15-13-22(32-9)24(29)28(20,7)23(33-19-31-8)18-27(6,25(30)21(29)2)35-17-16-34-36(10,11)26(3,4)5/h20-24H,12-19H2,1-11H3/t20-,21+,22?,23?,24?,27-,28+,29?/m1/s1
InChIKeyMOCPWGVGRPECDL-CDXCEZMJSA-N
MW542.90 g/mol
LogP6.95
Rot. Bonds9

About (2R,4R,7R,9R,14R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one

(2R,4R,7R,9R,14R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one (PubChem CID 59439223) has the molecular formula C29H54O5SSi and a molecular weight of 542.90 g/mol. Its IUPAC name is (2R,4R,7R,9R,14R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one.

Molecular Properties

Compound Name(2R,4R,7R,9R,14R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
PubChem CID59439223
Molecular FormulaC29H54O5SSi
Molecular Weight542.90 g/mol
Exact Mass542.35
IUPAC Name(2R,4R,7R,9R,14R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
SMILESCOCOC1C[C@@](C)(SCCO[Si](C)(C)C(C)(C)C)C(=O)[C@H](C)C23CCC(OC)C2[C@@]1(C)[C@H](C)CC3
InChIInChI=1S/C29H54O5SSi/c1-20-12-14-29-15-13-22(32-9)24(29)28(20,7)23(33-19-31-8)18-27(6,25(30)21(29)2)35-17-16-34-36(10,11)26(3,4)5/h20-24H,12-19H2,1-11H3/t20-,21+,22?,23?,24?,27-,28+,29?/m1/s1
InChIKeyMOCPWGVGRPECDL-CDXCEZMJSA-N
XLogP6.95
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.90
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,4R,7R,9R,14R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,7R,9R,14R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one?
The IUPAC name of (2R,4R,7R,9R,14R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one (CID 59439223) is (2R,4R,7R,9R,14R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one.
What is the SMILES notation for (2R,4R,7R,9R,14R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one?
The canonical SMILES for (2R,4R,7R,9R,14R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one is COCOC1C[C@@](C)(SCCO[Si](C)(C)C(C)(C)C)C(=O)[C@H](C)C23CCC(OC)C2[C@@]1(C)[C@H](C)CC3.
What is the InChIKey of (2R,4R,7R,9R,14R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one?
The InChIKey is MOCPWGVGRPECDL-CDXCEZMJSA-N. The full InChI is InChI=1S/C29H54O5SSi/c1-20-12-14-29-15-13-22(32-9)24(29)28(20,7)23(33-19-31-8)18-27(6,25(30)21(29)2)35-17-16-34-36(10,11)26(3,4)5/h20-24H,12-19H2,1-11H3/t20-,21+,22?,23?,24?,27-,28+,29?/m1/s1.
What are the key properties of (2R,4R,7R,9R,14R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one?
(2R,4R,7R,9R,14R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one has a molecular weight of 542.90 g/mol, XLogP of 6.95, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,7R,9R,14R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one is sourced from PubChem (CID 59439223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).