(2R,6R,8S,10S)-8-[2-[(2-bromophenyl)methoxy]ethyl]-2-[(4-methoxyphenyl)methoxymethyl]-10-(2-trimethylsilylethoxymethoxy)-1,7-dioxaspiro[5.5]undecan-4-one

C33H47BrO8Si — CID 11082950

IUPAC(2R,6R,8S,10S)-8-[2-[(2-bromophenyl)methoxy]ethyl]-2-[(4-methoxyphenyl)methoxymethyl]-10-(2-trimethylsilylethoxymethoxy)-1,7-dioxaspiro[5.5]undecan-4-one
SMILESCOc1ccc(COC[C@H]2CC(=O)C[C@@]3(C[C@@H](OCOCC[Si](C)(C)C)C[C@H](CCOCc4ccccc4Br)O3)O2)cc1
InChIInChI=1S/C33H47BrO8Si/c1-36-28-11-9-25(10-12-28)21-39-23-31-17-27(35)19-33(42-31)20-30(40-24-38-15-16-43(2,3)4)18-29(41-33)13-14-37-22-26-7-5-6-8-32(26)34/h5-12,29-31H,13-24H2,1-4H3/t29-,30-,31+,33-/m0/s1
InChIKeyLZJPBYVGWQHRIO-YUPAOTDASA-N
MW679.72 g/mol
LogP6.90
Rot. Bonds16

About (2R,6R,8S,10S)-8-[2-[(2-bromophenyl)methoxy]ethyl]-2-[(4-methoxyphenyl)methoxymethyl]-10-(2-trimethylsilylethoxymethoxy)-1,7-dioxaspiro[5.5]undecan-4-one

(2R,6R,8S,10S)-8-[2-[(2-bromophenyl)methoxy]ethyl]-2-[(4-methoxyphenyl)methoxymethyl]-10-(2-trimethylsilylethoxymethoxy)-1,7-dioxaspiro[5.5]undecan-4-one (PubChem CID 11082950) has the molecular formula C33H47BrO8Si and a molecular weight of 679.72 g/mol. Its IUPAC name is (2R,6R,8S,10S)-8-[2-[(2-bromophenyl)methoxy]ethyl]-2-[(4-methoxyphenyl)methoxymethyl]-10-(2-trimethylsilylethoxymethoxy)-1,7-dioxaspiro[5.5]undecan-4-one.

Molecular Properties

Compound Name(2R,6R,8S,10S)-8-[2-[(2-bromophenyl)methoxy]ethyl]-2-[(4-methoxyphenyl)methoxymethyl]-10-(2-trimethylsilylethoxymethoxy)-1,7-dioxaspiro[5.5]undecan-4-one
PubChem CID11082950
Molecular FormulaC33H47BrO8Si
Molecular Weight679.72 g/mol
Exact Mass678.22
IUPAC Name(2R,6R,8S,10S)-8-[2-[(2-bromophenyl)methoxy]ethyl]-2-[(4-methoxyphenyl)methoxymethyl]-10-(2-trimethylsilylethoxymethoxy)-1,7-dioxaspiro[5.5]undecan-4-one
SMILESCOc1ccc(COC[C@H]2CC(=O)C[C@@]3(C[C@@H](OCOCC[Si](C)(C)C)C[C@H](CCOCc4ccccc4Br)O3)O2)cc1
InChIInChI=1S/C33H47BrO8Si/c1-36-28-11-9-25(10-12-28)21-39-23-31-17-27(35)19-33(42-31)20-30(40-24-38-15-16-43(2,3)4)18-29(41-33)13-14-37-22-26-7-5-6-8-32(26)34/h5-12,29-31H,13-24H2,1-4H3/t29-,30-,31+,33-/m0/s1
InChIKeyLZJPBYVGWQHRIO-YUPAOTDASA-N
XLogP6.90
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.72
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2R,4S,6R,8S,10S)-8-[2-[(2-bromophenyl)methoxy]ethyl]-10-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]-1,7-dioxaspiro[5.5]undecan-4-yl] acetate
CID 11039237
(2S,8S)-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-dione
CID 10671347
(7R)-3-[(4-methoxyphenyl)methoxy]-7-(phenylmethoxymethyl)-5-(8-phenylmethoxyoctyl)-6,8-dioxabicyclo[3.2.1]octane
CID 134998605
(2R,6R,9R)-9-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-4-one
CID 11659756
4-[(2-bromophenyl)methoxy]-2-[(4-bromophenyl)methoxymethyl]-3-[(4-chlorophenyl)methoxy]-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyoxane
CID 22956584
(2R,3S,4R,6S)-4-[(2-bromophenyl)methoxy]-2-[(4-bromophenyl)methoxymethyl]-3-[(4-chlorophenyl)methoxy]-5-[(4-methoxyphenyl)methoxy]-6-methyloxane
CID 91534808
(4R)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolane
CID 11097485
(2S,3R)-2-(chloromethyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane
CID 102400251
2-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde
CID 72756651
(4S,7S,9E)-16-methoxy-6-(methoxymethoxy)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-2-one
CID 177403690
2-[(2S,3R,4S,6S)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl-trimethylsilane
CID 67584239
1-methoxy-4-(7-phenylmethoxyheptoxymethyl)benzene
CID 101026265

Frequently Asked Questions

What is the IUPAC name of (2R,6R,8S,10S)-8-[2-[(2-bromophenyl)methoxy]ethyl]-2-[(4-methoxyphenyl)methoxymethyl]-10-(2-trimethylsilylethoxymethoxy)-1,7-dioxaspiro[5.5]undecan-4-one?
The IUPAC name of (2R,6R,8S,10S)-8-[2-[(2-bromophenyl)methoxy]ethyl]-2-[(4-methoxyphenyl)methoxymethyl]-10-(2-trimethylsilylethoxymethoxy)-1,7-dioxaspiro[5.5]undecan-4-one (CID 11082950) is (2R,6R,8S,10S)-8-[2-[(2-bromophenyl)methoxy]ethyl]-2-[(4-methoxyphenyl)methoxymethyl]-10-(2-trimethylsilylethoxymethoxy)-1,7-dioxaspiro[5.5]undecan-4-one.
What is the SMILES notation for (2R,6R,8S,10S)-8-[2-[(2-bromophenyl)methoxy]ethyl]-2-[(4-methoxyphenyl)methoxymethyl]-10-(2-trimethylsilylethoxymethoxy)-1,7-dioxaspiro[5.5]undecan-4-one?
The canonical SMILES for (2R,6R,8S,10S)-8-[2-[(2-bromophenyl)methoxy]ethyl]-2-[(4-methoxyphenyl)methoxymethyl]-10-(2-trimethylsilylethoxymethoxy)-1,7-dioxaspiro[5.5]undecan-4-one is COc1ccc(COC[C@H]2CC(=O)C[C@@]3(C[C@@H](OCOCC[Si](C)(C)C)C[C@H](CCOCc4ccccc4Br)O3)O2)cc1.
What is the InChIKey of (2R,6R,8S,10S)-8-[2-[(2-bromophenyl)methoxy]ethyl]-2-[(4-methoxyphenyl)methoxymethyl]-10-(2-trimethylsilylethoxymethoxy)-1,7-dioxaspiro[5.5]undecan-4-one?
The InChIKey is LZJPBYVGWQHRIO-YUPAOTDASA-N. The full InChI is InChI=1S/C33H47BrO8Si/c1-36-28-11-9-25(10-12-28)21-39-23-31-17-27(35)19-33(42-31)20-30(40-24-38-15-16-43(2,3)4)18-29(41-33)13-14-37-22-26-7-5-6-8-32(26)34/h5-12,29-31H,13-24H2,1-4H3/t29-,30-,31+,33-/m0/s1.
What are the key properties of (2R,6R,8S,10S)-8-[2-[(2-bromophenyl)methoxy]ethyl]-2-[(4-methoxyphenyl)methoxymethyl]-10-(2-trimethylsilylethoxymethoxy)-1,7-dioxaspiro[5.5]undecan-4-one?
(2R,6R,8S,10S)-8-[2-[(2-bromophenyl)methoxy]ethyl]-2-[(4-methoxyphenyl)methoxymethyl]-10-(2-trimethylsilylethoxymethoxy)-1,7-dioxaspiro[5.5]undecan-4-one has a molecular weight of 679.72 g/mol, XLogP of 6.90, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,8S,10S)-8-[2-[(2-bromophenyl)methoxy]ethyl]-2-[(4-methoxyphenyl)methoxymethyl]-10-(2-trimethylsilylethoxymethoxy)-1,7-dioxaspiro[5.5]undecan-4-one is sourced from PubChem (CID 11082950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).