(2R,3R,5R,6S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one

C39H54O7Si — CID 11285292

IUPAC(2R,3R,5R,6S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one
SMILESCOc1ccc(CO[C@H]2[C@@H](OCc3ccccc3)C(O)[C@@H](C)C(=O)[C@H](OCc3ccccc3)[C@H](O[Si](C)(C)C(C)(C)C)C2(C)C)cc1
InChIInChI=1S/C39H54O7Si/c1-27-32(40)34(43-24-28-16-12-10-13-17-28)36(45-26-30-20-22-31(42-7)23-21-30)39(5,6)37(46-47(8,9)38(2,3)4)35(33(27)41)44-25-29-18-14-11-15-19-29/h10-23,27,32,34-37,40H,24-26H2,1-9H3/t27-,32?,34+,35+,36+,37+/m1/s1
InChIKeyUQVTXBGHBRUFTG-UEWGMYBXSA-N
MW662.94 g/mol
LogP7.75
Rot. Bonds12

About (2R,3R,5R,6S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one

(2R,3R,5R,6S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one (PubChem CID 11285292) has the molecular formula C39H54O7Si and a molecular weight of 662.94 g/mol. Its IUPAC name is (2R,3R,5R,6S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one.

Molecular Properties

Compound Name(2R,3R,5R,6S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one
PubChem CID11285292
Molecular FormulaC39H54O7Si
Molecular Weight662.94 g/mol
Exact Mass662.36
IUPAC Name(2R,3R,5R,6S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one
SMILESCOc1ccc(CO[C@H]2[C@@H](OCc3ccccc3)C(O)[C@@H](C)C(=O)[C@H](OCc3ccccc3)[C@H](O[Si](C)(C)C(C)(C)C)C2(C)C)cc1
InChIInChI=1S/C39H54O7Si/c1-27-32(40)34(43-24-28-16-12-10-13-17-28)36(45-26-30-20-22-31(42-7)23-21-30)39(5,6)37(46-47(8,9)38(2,3)4)35(33(27)41)44-25-29-18-14-11-15-19-29/h10-23,27,32,34-37,40H,24-26H2,1-9H3/t27-,32?,34+,35+,36+,37+/m1/s1
InChIKeyUQVTXBGHBRUFTG-UEWGMYBXSA-N
XLogP7.75
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.94
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (E,2R,3S,4S,5R,6S,7R,10S,13S,14R,15R,16S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-17-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,16-hexamethyl-11-oxo-5,15-bis(triethylsilyloxy)heptadec-8-enoate
CID 102399784
methyl (E,2R,3S,4S,5R,6S,7R,10S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10-tetramethyl-5-triethylsilyloxydodec-8-enoate
CID 134969816
(E,9R,11R,12R)-9-hydroxy-1,11-bis[(4-methoxyphenyl)methoxy]-4,4-dimethyl-12-phenylmethoxytridec-2-ene-5,7-dione
CID 11192974
ethyl (3R)-4-[(2R,6S)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]butyl]-4-methylideneoxan-2-yl]-3-hydroxybutanoate
CID 123544720
(R)-4-((2S,6R)-6-(((2S,6R)-6-((E)-3-((2S,6S)-6-((2R,3R)-3-(benzyloxymethoxy)-2-(tert-butyldimethylsilyloxy)butyl)-2-methoxy-3-oxo-tetrahydro-2H-pyran-2-yl)-3-methylbut-1-enyl)-4-methylene-tetrahydro-2H-pyran-2-yl)methyl)-4-methylene-tetrahydro-2H-pyran-2-yl)-3-(4-methoxybenzyloxy)butanoic acid
CID 131733240
(R)-ethyl 4-((2R,4S,6S)-6-((S)-4-(tert-butyldiphenylsilyloxy)-2-(4-methoxybenzyloxyl)butyl)-4-hydroxytetrahydro-2H-pyran-2-yl)-3-(trimethylsilyloxy)butanoate
CID 131733241
4-[Tert-butyl(dimethyl)silyl]oxy-8-hydroxy-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyl-3,7-bis(phenylmethoxy)octan-2-one
CID 139671988
(2R,4S,8S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-8-methoxy-1-[(4-methoxyphenyl)methoxy]-2-triethylsilyloxytridec-12-en-6-one
CID 10886753
(5S,7S)-1-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-7-phenylmethoxynonan-3-one
CID 10919508
(2R,3R,5R,6R)-8-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-7-oxo-2,6-bis(phenylmethoxy)nonanal
CID 10930654
methyl (5S,7S)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-8,8-dimethyl-3-oxo-10,10-diphenyldec-9-enoate
CID 10962482
(2R,3R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-7-oxo-2,6-bis(phenylmethoxy)nonanal
CID 10996081

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R,6S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one?
The IUPAC name of (2R,3R,5R,6S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one (CID 11285292) is (2R,3R,5R,6S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one.
What is the SMILES notation for (2R,3R,5R,6S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one?
The canonical SMILES for (2R,3R,5R,6S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one is COc1ccc(CO[C@H]2[C@@H](OCc3ccccc3)C(O)[C@@H](C)C(=O)[C@H](OCc3ccccc3)[C@H](O[Si](C)(C)C(C)(C)C)C2(C)C)cc1.
What is the InChIKey of (2R,3R,5R,6S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one?
The InChIKey is UQVTXBGHBRUFTG-UEWGMYBXSA-N. The full InChI is InChI=1S/C39H54O7Si/c1-27-32(40)34(43-24-28-16-12-10-13-17-28)36(45-26-30-20-22-31(42-7)23-21-30)39(5,6)37(46-47(8,9)38(2,3)4)35(33(27)41)44-25-29-18-14-11-15-19-29/h10-23,27,32,34-37,40H,24-26H2,1-9H3/t27-,32?,34+,35+,36+,37+/m1/s1.
What are the key properties of (2R,3R,5R,6S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one?
(2R,3R,5R,6S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one has a molecular weight of 662.94 g/mol, XLogP of 7.75, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5R,6S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one is sourced from PubChem (CID 11285292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).