methyl (1S,2S,4S,6R,7S,8R,11S,12S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6,8,12-trimethyl-5-oxapentacyclo[9.5.0.02,8.04,6.012,14]hexadecane-1-carboxylate

C26H44O5Si — CID 62705783

IUPACmethyl (1S,2S,4S,6R,7S,8R,11S,12S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6,8,12-trimethyl-5-oxapentacyclo[9.5.0.02,8.04,6.012,14]hexadecane-1-carboxylate
SMILESCOC(=O)[C@]12CC[C@@]3(O[Si](C)(C)C(C)(C)C)C[C@@]3(C)[C@@H]1CC[C@@]1(C)[C@H](O)[C@@]3(C)O[C@H]3C[C@@H]12
InChIInChI=1S/C26H44O5Si/c1-21(2,3)32(8,9)31-25-12-13-26(20(28)29-7)16(23(25,5)15-25)10-11-22(4)17(26)14-18-24(6,30-18)19(22)27/h16-19,27H,10-15H2,1-9H3/t16-,17-,18-,19-,22+,23-,24-,25+,26+/m0/s1
InChIKeyFDZXLVWLKOIMKR-HRGBHAQNSA-N
MW464.72 g/mol
LogP5.06
Rot. Bonds3

About methyl (1S,2S,4S,6R,7S,8R,11S,12S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6,8,12-trimethyl-5-oxapentacyclo[9.5.0.02,8.04,6.012,14]hexadecane-1-carboxylate

methyl (1S,2S,4S,6R,7S,8R,11S,12S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6,8,12-trimethyl-5-oxapentacyclo[9.5.0.02,8.04,6.012,14]hexadecane-1-carboxylate (PubChem CID 62705783) has the molecular formula C26H44O5Si and a molecular weight of 464.72 g/mol. Its IUPAC name is methyl (1S,2S,4S,6R,7S,8R,11S,12S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6,8,12-trimethyl-5-oxapentacyclo[9.5.0.02,8.04,6.012,14]hexadecane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4S,6R,7S,8R,11S,12S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6,8,12-trimethyl-5-oxapentacyclo[9.5.0.02,8.04,6.012,14]hexadecane-1-carboxylate
PubChem CID62705783
Molecular FormulaC26H44O5Si
Molecular Weight464.72 g/mol
Exact Mass464.30
IUPAC Namemethyl (1S,2S,4S,6R,7S,8R,11S,12S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6,8,12-trimethyl-5-oxapentacyclo[9.5.0.02,8.04,6.012,14]hexadecane-1-carboxylate
SMILESCOC(=O)[C@]12CC[C@@]3(O[Si](C)(C)C(C)(C)C)C[C@@]3(C)[C@@H]1CC[C@@]1(C)[C@H](O)[C@@]3(C)O[C@H]3C[C@@H]12
InChIInChI=1S/C26H44O5Si/c1-21(2,3)32(8,9)31-25-12-13-26(20(28)29-7)16(23(25,5)15-25)10-11-22(4)17(26)14-18-24(6,30-18)19(22)27/h16-19,27H,10-15H2,1-9H3/t16-,17-,18-,19-,22+,23-,24-,25+,26+/m0/s1
InChIKeyFDZXLVWLKOIMKR-HRGBHAQNSA-N
XLogP5.06
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.72
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,2S,4S,6R,7S,8R,11S,12S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6,8,12-trimethyl-5-oxapentacyclo[9.5.0.02,8.04,6.012,14]hexadecane-1-carboxylate with MolForge

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Related Compounds

(1R,4S,5R,7S,10R,11S,13S,14R,17R)-7-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-5,10,14-trimethylhexacyclo[12.2.1.01,11.04,10.05,7.013,15]heptadecan-16-one
CID 23412581
(1S,4R,5S,7R,10S,11R,13R,14S,17S)-7-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-5,10,14-trimethylhexacyclo[12.2.1.01,11.04,10.05,7.013,15]heptadecan-16-one
CID 23412566
(1aS,1bR,3aR,7aR,7bR,9aR)-9a-[tert-butyl(dimethyl)silyl]oxy-1a,3a,7b-trimethylspiro[1,1b,2,3,4,6,7,7a,8,9-decahydrocyclopropa[a]phenanthrene-5,2'-oxirane]-4-carbaldehyde
CID 11732790
methyl (3aS,4S,5R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 59912939
methyl (3aR,4R,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 11474353
[(4'R,7'aS)-5'-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate
CID 70643533
trans-methyl (1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-prop-1-en-2-ylcyclopropane-1-carboxylate
CID 10989748
methyl (1R,2R,6R,7R,10R,11S,12R,14R)-10,11-dihydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylate
CID 98520785
methyl (1aS,2S,4R,4aR,5S,8S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5,8-dihydroxy-8-methyl-2,3,4,5,6,7-hexahydro-1aH-naphtho[1,8a-b]oxirene-4a-carboxylate
CID 13006253
methyl (1S,2R,6R,7R,9R,11R,12R,13R,15R,16R)-12-hydroxy-2,6-dimethyl-13-propan-2-yl-10,14,17-trioxahexacyclo[9.6.0.01,16.02,7.09,11.013,15]heptadecane-6-carboxylate
CID 98477471
tert-butyl-dimethyl-[[(1S,2R,5S)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]oxy]silane
CID 102406518
dimethyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecane-2,7-dicarboxylate
CID 3519401

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4S,6R,7S,8R,11S,12S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6,8,12-trimethyl-5-oxapentacyclo[9.5.0.02,8.04,6.012,14]hexadecane-1-carboxylate?
The IUPAC name of methyl (1S,2S,4S,6R,7S,8R,11S,12S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6,8,12-trimethyl-5-oxapentacyclo[9.5.0.02,8.04,6.012,14]hexadecane-1-carboxylate (CID 62705783) is methyl (1S,2S,4S,6R,7S,8R,11S,12S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6,8,12-trimethyl-5-oxapentacyclo[9.5.0.02,8.04,6.012,14]hexadecane-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,4S,6R,7S,8R,11S,12S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6,8,12-trimethyl-5-oxapentacyclo[9.5.0.02,8.04,6.012,14]hexadecane-1-carboxylate?
The canonical SMILES for methyl (1S,2S,4S,6R,7S,8R,11S,12S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6,8,12-trimethyl-5-oxapentacyclo[9.5.0.02,8.04,6.012,14]hexadecane-1-carboxylate is COC(=O)[C@]12CC[C@@]3(O[Si](C)(C)C(C)(C)C)C[C@@]3(C)[C@@H]1CC[C@@]1(C)[C@H](O)[C@@]3(C)O[C@H]3C[C@@H]12.
What is the InChIKey of methyl (1S,2S,4S,6R,7S,8R,11S,12S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6,8,12-trimethyl-5-oxapentacyclo[9.5.0.02,8.04,6.012,14]hexadecane-1-carboxylate?
The InChIKey is FDZXLVWLKOIMKR-HRGBHAQNSA-N. The full InChI is InChI=1S/C26H44O5Si/c1-21(2,3)32(8,9)31-25-12-13-26(20(28)29-7)16(23(25,5)15-25)10-11-22(4)17(26)14-18-24(6,30-18)19(22)27/h16-19,27H,10-15H2,1-9H3/t16-,17-,18-,19-,22+,23-,24-,25+,26+/m0/s1.
What are the key properties of methyl (1S,2S,4S,6R,7S,8R,11S,12S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6,8,12-trimethyl-5-oxapentacyclo[9.5.0.02,8.04,6.012,14]hexadecane-1-carboxylate?
methyl (1S,2S,4S,6R,7S,8R,11S,12S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6,8,12-trimethyl-5-oxapentacyclo[9.5.0.02,8.04,6.012,14]hexadecane-1-carboxylate has a molecular weight of 464.72 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4S,6R,7S,8R,11S,12S,14R)-14-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6,8,12-trimethyl-5-oxapentacyclo[9.5.0.02,8.04,6.012,14]hexadecane-1-carboxylate is sourced from PubChem (CID 62705783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).