(1R,3R,4S,8R,9S,12S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methyl-9-phenylsulfanyl-5,7-dioxatetracyclo[10.4.1.01,8.04,8]heptadecan-6-one

C28H42O4SSi — CID 99771805

IUPAC(1R,3R,4S,8R,9S,12S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methyl-9-phenylsulfanyl-5,7-dioxatetracyclo[10.4.1.01,8.04,8]heptadecan-6-one
SMILESC[C@@H]1C[C@@]23CCCC[C@@H](CC[C@H](Sc4ccccc4)[C@@]24OC(=O)O[C@@H]14)[C@@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H42O4SSi/c1-19-18-27-17-11-10-12-20(24(27)32-34(5,6)26(2,3)4)15-16-22(33-21-13-8-7-9-14-21)28(27)23(19)30-25(29)31-28/h7-9,13-14,19-20,22-24H,10-12,15-18H2,1-6H3/t19-,20+,22+,23+,24+,27-,28+/m1/s1
InChIKeyLEZFYSUTHOGAGN-DHXPJZPESA-N
MW502.79 g/mol
LogP7.82
Rot. Bonds4

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

(1R,3R,4S,8R,9S,12S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methyl-9-phenylsulfanyl-5,7-dioxatetracyclo[10.4.1.01,8.04,8]heptadecan-6-one (PubChem CID 99771805) has the molecular formula C28H42O4SSi and a molecular weight of 502.79 g/mol. Its IUPAC name is (1R,3R,4S,8R,9S,12S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methyl-9-phenylsulfanyl-5,7-dioxatetracyclo[10.4.1.01,8.04,8]heptadecan-6-one.

Molecular Properties

Compound Name(1R,3R,4S,8R,9S,12S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methyl-9-phenylsulfanyl-5,7-dioxatetracyclo[10.4.1.01,8.04,8]heptadecan-6-one
PubChem CID99771805
Molecular FormulaC28H42O4SSi
Molecular Weight502.79 g/mol
Exact Mass502.26
IUPAC Name(1R,3R,4S,8R,9S,12S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methyl-9-phenylsulfanyl-5,7-dioxatetracyclo[10.4.1.01,8.04,8]heptadecan-6-one
SMILESC[C@@H]1C[C@@]23CCCC[C@@H](CC[C@H](Sc4ccccc4)[C@@]24OC(=O)O[C@@H]14)[C@@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H42O4SSi/c1-19-18-27-17-11-10-12-20(24(27)32-34(5,6)26(2,3)4)15-16-22(33-21-13-8-7-9-14-21)28(27)23(19)30-25(29)31-28/h7-9,13-14,19-20,22-24H,10-12,15-18H2,1-6H3/t19-,20+,22+,23+,24+,27-,28+/m1/s1
InChIKeyLEZFYSUTHOGAGN-DHXPJZPESA-N
XLogP7.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.79
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,8R,9S,12S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methyl-9-phenylsulfanyl-5,7-dioxatetracyclo[10.4.1.01,8.04,8]heptadecan-6-one?
The IUPAC name of (1R,3R,4S,8R,9S,12S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methyl-9-phenylsulfanyl-5,7-dioxatetracyclo[10.4.1.01,8.04,8]heptadecan-6-one (CID 99771805) is (1R,3R,4S,8R,9S,12S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methyl-9-phenylsulfanyl-5,7-dioxatetracyclo[10.4.1.01,8.04,8]heptadecan-6-one.
What is the SMILES notation for (1R,3R,4S,8R,9S,12S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methyl-9-phenylsulfanyl-5,7-dioxatetracyclo[10.4.1.01,8.04,8]heptadecan-6-one?
The canonical SMILES for (1R,3R,4S,8R,9S,12S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methyl-9-phenylsulfanyl-5,7-dioxatetracyclo[10.4.1.01,8.04,8]heptadecan-6-one is C[C@@H]1C[C@@]23CCCC[C@@H](CC[C@H](Sc4ccccc4)[C@@]24OC(=O)O[C@@H]14)[C@@H]3O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,3R,4S,8R,9S,12S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methyl-9-phenylsulfanyl-5,7-dioxatetracyclo[10.4.1.01,8.04,8]heptadecan-6-one?
The InChIKey is LEZFYSUTHOGAGN-DHXPJZPESA-N. The full InChI is InChI=1S/C28H42O4SSi/c1-19-18-27-17-11-10-12-20(24(27)32-34(5,6)26(2,3)4)15-16-22(33-21-13-8-7-9-14-21)28(27)23(19)30-25(29)31-28/h7-9,13-14,19-20,22-24H,10-12,15-18H2,1-6H3/t19-,20+,22+,23+,24+,27-,28+/m1/s1.
What are the key properties of (1R,3R,4S,8R,9S,12S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methyl-9-phenylsulfanyl-5,7-dioxatetracyclo[10.4.1.01,8.04,8]heptadecan-6-one?
(1R,3R,4S,8R,9S,12S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methyl-9-phenylsulfanyl-5,7-dioxatetracyclo[10.4.1.01,8.04,8]heptadecan-6-one has a molecular weight of 502.79 g/mol, XLogP of 7.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,8R,9S,12S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methyl-9-phenylsulfanyl-5,7-dioxatetracyclo[10.4.1.01,8.04,8]heptadecan-6-one is sourced from PubChem (CID 99771805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).