(1S,2R,5R,6R,7S,8R,9S,12S,13S,17R)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,5,6,8,12,15,15,17-octamethyl-10-methylidene-4,14,16-trioxabicyclo[11.3.1]heptadecan-3-one

C29H54O6Si — CID 10984233

IUPAC(1S,2R,5R,6R,7S,8R,9S,12S,13S,17R)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,5,6,8,12,15,15,17-octamethyl-10-methylidene-4,14,16-trioxabicyclo[11.3.1]heptadecan-3-one
SMILESC=C1C[C@H](C)[C@@H]2OC(C)(C)O[C@@H]([C@@H]2C)[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](O)[C@@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H54O6Si/c1-16-15-17(2)25(35-36(13,14)28(8,9)10)19(4)23(30)18(3)22(7)32-27(31)21(6)26-20(5)24(16)33-29(11,12)34-26/h16,18-26,30H,2,15H2,1,3-14H3/t16-,18-,19+,20+,21+,22+,23-,24-,25+,26-/m0/s1
InChIKeyXIOVCAFFNQIBAS-APVMWBIGSA-N
MW526.83 g/mol
LogP6.33
Rot. Bonds2

About (1S,2R,5R,6R,7S,8R,9S,12S,13S,17R)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,5,6,8,12,15,15,17-octamethyl-10-methylidene-4,14,16-trioxabicyclo[11.3.1]heptadecan-3-one

(1S,2R,5R,6R,7S,8R,9S,12S,13S,17R)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,5,6,8,12,15,15,17-octamethyl-10-methylidene-4,14,16-trioxabicyclo[11.3.1]heptadecan-3-one (PubChem CID 10984233) has the molecular formula C29H54O6Si and a molecular weight of 526.83 g/mol. Its IUPAC name is (1S,2R,5R,6R,7S,8R,9S,12S,13S,17R)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,5,6,8,12,15,15,17-octamethyl-10-methylidene-4,14,16-trioxabicyclo[11.3.1]heptadecan-3-one.

Molecular Properties

Compound Name(1S,2R,5R,6R,7S,8R,9S,12S,13S,17R)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,5,6,8,12,15,15,17-octamethyl-10-methylidene-4,14,16-trioxabicyclo[11.3.1]heptadecan-3-one
PubChem CID10984233
Molecular FormulaC29H54O6Si
Molecular Weight526.83 g/mol
Exact Mass526.37
IUPAC Name(1S,2R,5R,6R,7S,8R,9S,12S,13S,17R)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,5,6,8,12,15,15,17-octamethyl-10-methylidene-4,14,16-trioxabicyclo[11.3.1]heptadecan-3-one
SMILESC=C1C[C@H](C)[C@@H]2OC(C)(C)O[C@@H]([C@@H]2C)[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](O)[C@@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H54O6Si/c1-16-15-17(2)25(35-36(13,14)28(8,9)10)19(4)23(30)18(3)22(7)32-27(31)21(6)26-20(5)24(16)33-29(11,12)34-26/h16,18-26,30H,2,15H2,1,3-14H3/t16-,18-,19+,20+,21+,22+,23-,24-,25+,26-/m0/s1
InChIKeyXIOVCAFFNQIBAS-APVMWBIGSA-N
XLogP6.33
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.83
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6R,7S,8R,9S,12S,13S,17R)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,5,6,8,12,15,15,17-octamethyl-10-methylidene-4,14,16-trioxabicyclo[11.3.1]heptadecan-3-one with MolForge

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Related Compounds

(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-hydroxy-4-methylpent-3-enyl]-3,5-dimethyloxan-2-one
CID 11291256
(1S,5R,7R,9R,10S,13R,15S,16S)-5-ethenyl-7,10-dihydroxy-6,6,9,16-tetramethyl-11-methylidene-15-tri(propan-2-yl)silyloxy-4,17-dioxabicyclo[11.3.1]heptadecan-3-one
CID 11341876
(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid
CID 44254187
ethyl (E,3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4,6-tetramethyloct-6-enoate
CID 71601426
(2R)-2-[(4S,5R,6S)-6-[(2S)-4-[(4R,5R,6S)-6-[(2S,3R)-3-hydroxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid
CID 101244646
ethyl (E,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4,6-tetramethyloct-6-enoate
CID 102104116
(4S,6S)-4-hydroxy-6-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]oxan-2-one
CID 134918877
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,4R)-4-(3-methylbut-3-enyl)-6-oxooxan-3-yl]propanal
CID 134941847
methyl (5S,6R,7R)-5-hydroxy-6-methyl-3-oxo-7-tri(propan-2-yl)silyloxyundec-10-enoate
CID 134970323
methyl 2-[(2S,3S,4S,6R)-6-(2-hydroxyethyl)-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 11222974
methyl 2-[(2S,3S,4S,6R)-6-[(E,2S)-2-hydroxypent-3-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 11847077
methyl 2-[(2S,3S,4S,6R)-6-[(E,2R)-2-hydroxypent-3-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 11847078

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6R,7S,8R,9S,12S,13S,17R)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,5,6,8,12,15,15,17-octamethyl-10-methylidene-4,14,16-trioxabicyclo[11.3.1]heptadecan-3-one?
The IUPAC name of (1S,2R,5R,6R,7S,8R,9S,12S,13S,17R)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,5,6,8,12,15,15,17-octamethyl-10-methylidene-4,14,16-trioxabicyclo[11.3.1]heptadecan-3-one (CID 10984233) is (1S,2R,5R,6R,7S,8R,9S,12S,13S,17R)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,5,6,8,12,15,15,17-octamethyl-10-methylidene-4,14,16-trioxabicyclo[11.3.1]heptadecan-3-one.
What is the SMILES notation for (1S,2R,5R,6R,7S,8R,9S,12S,13S,17R)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,5,6,8,12,15,15,17-octamethyl-10-methylidene-4,14,16-trioxabicyclo[11.3.1]heptadecan-3-one?
The canonical SMILES for (1S,2R,5R,6R,7S,8R,9S,12S,13S,17R)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,5,6,8,12,15,15,17-octamethyl-10-methylidene-4,14,16-trioxabicyclo[11.3.1]heptadecan-3-one is C=C1C[C@H](C)[C@@H]2OC(C)(C)O[C@@H]([C@@H]2C)[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](O)[C@@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,2R,5R,6R,7S,8R,9S,12S,13S,17R)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,5,6,8,12,15,15,17-octamethyl-10-methylidene-4,14,16-trioxabicyclo[11.3.1]heptadecan-3-one?
The InChIKey is XIOVCAFFNQIBAS-APVMWBIGSA-N. The full InChI is InChI=1S/C29H54O6Si/c1-16-15-17(2)25(35-36(13,14)28(8,9)10)19(4)23(30)18(3)22(7)32-27(31)21(6)26-20(5)24(16)33-29(11,12)34-26/h16,18-26,30H,2,15H2,1,3-14H3/t16-,18-,19+,20+,21+,22+,23-,24-,25+,26-/m0/s1.
What are the key properties of (1S,2R,5R,6R,7S,8R,9S,12S,13S,17R)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,5,6,8,12,15,15,17-octamethyl-10-methylidene-4,14,16-trioxabicyclo[11.3.1]heptadecan-3-one?
(1S,2R,5R,6R,7S,8R,9S,12S,13S,17R)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,5,6,8,12,15,15,17-octamethyl-10-methylidene-4,14,16-trioxabicyclo[11.3.1]heptadecan-3-one has a molecular weight of 526.83 g/mol, XLogP of 6.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6R,7S,8R,9S,12S,13S,17R)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,5,6,8,12,15,15,17-octamethyl-10-methylidene-4,14,16-trioxabicyclo[11.3.1]heptadecan-3-one is sourced from PubChem (CID 10984233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).