methyl (1R,2R,5R,6S,8R,9S,10R,11S,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-16-oxo-11-(phenylmethoxymethyl)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate

C32H46O7Si — CID 11678606

IUPACmethyl (1R,2R,5R,6S,8R,9S,10R,11S,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-16-oxo-11-(phenylmethoxymethyl)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2[C@@]3(CC[C@@H](O)[C@]2(COCc2ccccc2)C(=O)O3)[C@@H]2CC[C@@H]3C[C@@]21C[C@@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H46O7Si/c1-29(2,3)40(5,6)39-22-17-30-16-21(22)12-13-23(30)32-15-14-24(33)31(28(35)38-32,26(32)25(30)27(34)36-4)19-37-18-20-10-8-7-9-11-20/h7-11,21-26,33H,12-19H2,1-6H3/t21-,22+,23-,24-,25-,26-,30-,31+,32-/m1/s1
InChIKeyMIAMXVYOHTUFDD-SWDUWBMNSA-N
MW570.80 g/mol
LogP5.26
Rot. Bonds7

About methyl (1R,2R,5R,6S,8R,9S,10R,11S,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-16-oxo-11-(phenylmethoxymethyl)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate

methyl (1R,2R,5R,6S,8R,9S,10R,11S,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-16-oxo-11-(phenylmethoxymethyl)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate (PubChem CID 11678606) has the molecular formula C32H46O7Si and a molecular weight of 570.80 g/mol. Its IUPAC name is methyl (1R,2R,5R,6S,8R,9S,10R,11S,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-16-oxo-11-(phenylmethoxymethyl)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,5R,6S,8R,9S,10R,11S,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-16-oxo-11-(phenylmethoxymethyl)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
PubChem CID11678606
Molecular FormulaC32H46O7Si
Molecular Weight570.80 g/mol
Exact Mass570.30
IUPAC Namemethyl (1R,2R,5R,6S,8R,9S,10R,11S,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-16-oxo-11-(phenylmethoxymethyl)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2[C@@]3(CC[C@@H](O)[C@]2(COCc2ccccc2)C(=O)O3)[C@@H]2CC[C@@H]3C[C@@]21C[C@@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H46O7Si/c1-29(2,3)40(5,6)39-22-17-30-16-21(22)12-13-23(30)32-15-14-24(33)31(28(35)38-32,26(32)25(30)27(34)36-4)19-37-18-20-10-8-7-9-11-20/h7-11,21-26,33H,12-19H2,1-6H3/t21-,22+,23-,24-,25-,26-,30-,31+,32-/m1/s1
InChIKeyMIAMXVYOHTUFDD-SWDUWBMNSA-N
XLogP5.26
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.80
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,5R,6S,8R,9S,10R,11S,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-16-oxo-11-(phenylmethoxymethyl)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate with MolForge

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Related Compounds

methyl (1R,2R,5R,6S,8R,9S,10R,11S,12R)-12-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-16-oxo-11-(phenylmethoxymethyl)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 11650217
1-O-benzyl 2-O-methyl (2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethylpyrrolidine-1,2-dicarboxylate
CID 169225497
(4S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-(phenylmethoxymethyl)pyrrolidin-2-one
CID 11236060
2-O-benzyl 1-O-methyl (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[4.1.0]heptane-1,2-dicarboxylate
CID 56849516
(3S)-3-bromo-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-phenylmethoxybutan-2-one
CID 100947243
methyl (1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-phenylcyclopentane-1-carboxylate
CID 10521711
benzyl (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate
CID 10436387
(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol
CID 101106224
1-O-benzyl 2-O-methyl (2S,3aS,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 11224661
(1R,2R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-2-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde
CID 10675685
(1R,2R,5R,8R,9S,10R,11R,12S)-12-hydroxy-11-(hydroxymethyl)-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 101402119
methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(oxomethylidene)-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
CID 176541833

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,5R,6S,8R,9S,10R,11S,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-16-oxo-11-(phenylmethoxymethyl)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate?
The IUPAC name of methyl (1R,2R,5R,6S,8R,9S,10R,11S,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-16-oxo-11-(phenylmethoxymethyl)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate (CID 11678606) is methyl (1R,2R,5R,6S,8R,9S,10R,11S,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-16-oxo-11-(phenylmethoxymethyl)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate.
What is the SMILES notation for methyl (1R,2R,5R,6S,8R,9S,10R,11S,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-16-oxo-11-(phenylmethoxymethyl)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate?
The canonical SMILES for methyl (1R,2R,5R,6S,8R,9S,10R,11S,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-16-oxo-11-(phenylmethoxymethyl)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate is COC(=O)[C@H]1[C@H]2[C@@]3(CC[C@@H](O)[C@]2(COCc2ccccc2)C(=O)O3)[C@@H]2CC[C@@H]3C[C@@]21C[C@@H]3O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (1R,2R,5R,6S,8R,9S,10R,11S,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-16-oxo-11-(phenylmethoxymethyl)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate?
The InChIKey is MIAMXVYOHTUFDD-SWDUWBMNSA-N. The full InChI is InChI=1S/C32H46O7Si/c1-29(2,3)40(5,6)39-22-17-30-16-21(22)12-13-23(30)32-15-14-24(33)31(28(35)38-32,26(32)25(30)27(34)36-4)19-37-18-20-10-8-7-9-11-20/h7-11,21-26,33H,12-19H2,1-6H3/t21-,22+,23-,24-,25-,26-,30-,31+,32-/m1/s1.
What are the key properties of methyl (1R,2R,5R,6S,8R,9S,10R,11S,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-16-oxo-11-(phenylmethoxymethyl)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate?
methyl (1R,2R,5R,6S,8R,9S,10R,11S,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-16-oxo-11-(phenylmethoxymethyl)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate has a molecular weight of 570.80 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,5R,6S,8R,9S,10R,11S,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-16-oxo-11-(phenylmethoxymethyl)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate is sourced from PubChem (CID 11678606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).