(1R,6S,7S,8S,9S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methyl]-5-azatricyclo[6.3.1.01,5]dodecan-4-one

C31H53NO4Si2 — CID 71523770

IUPAC(1R,6S,7S,8S,9S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methyl]-5-azatricyclo[6.3.1.01,5]dodecan-4-one
SMILESCOc1ccc(C[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@]4(CCC(=O)N24)CC[C@@H]3O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C31H53NO4Si2/c1-29(2,3)37(8,9)35-26-16-18-31-19-17-27(33)32(31)25(20-22-12-14-23(34-7)15-13-22)28(24(26)21-31)36-38(10,11)30(4,5)6/h12-15,24-26,28H,16-21H2,1-11H3/t24-,25-,26-,28-,31+/m0/s1
InChIKeyOIIHJFPUMOCCOY-RBSLBNCVSA-N
MW559.94 g/mol
LogP7.56
Rot. Bonds7

About (1R,6S,7S,8S,9S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methyl]-5-azatricyclo[6.3.1.01,5]dodecan-4-one

(1R,6S,7S,8S,9S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methyl]-5-azatricyclo[6.3.1.01,5]dodecan-4-one (PubChem CID 71523770) has the molecular formula C31H53NO4Si2 and a molecular weight of 559.94 g/mol. Its IUPAC name is (1R,6S,7S,8S,9S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methyl]-5-azatricyclo[6.3.1.01,5]dodecan-4-one.

Molecular Properties

Compound Name(1R,6S,7S,8S,9S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methyl]-5-azatricyclo[6.3.1.01,5]dodecan-4-one
PubChem CID71523770
Molecular FormulaC31H53NO4Si2
Molecular Weight559.94 g/mol
Exact Mass559.35
IUPAC Name(1R,6S,7S,8S,9S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methyl]-5-azatricyclo[6.3.1.01,5]dodecan-4-one
SMILESCOc1ccc(C[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@]4(CCC(=O)N24)CC[C@@H]3O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C31H53NO4Si2/c1-29(2,3)37(8,9)35-26-16-18-31-19-17-27(33)32(31)25(20-22-12-14-23(34-7)15-13-22)28(24(26)21-31)36-38(10,11)30(4,5)6/h12-15,24-26,28H,16-21H2,1-11H3/t24-,25-,26-,28-,31+/m0/s1
InChIKeyOIIHJFPUMOCCOY-RBSLBNCVSA-N
XLogP7.56
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.94
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,6S,7S,8S,9S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methyl]-5-azatricyclo[6.3.1.01,5]dodecan-4-one with MolForge

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Related Compounds

(1S,3R,6S,7S,8S,9R)-3-azido-7-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methyl]-9-phenylmethoxy-5-azatricyclo[6.3.1.01,5]dodecan-4-one
CID 71479712
(1S,6S,7S,8S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methyl]-5-azatricyclo[6.3.1.01,5]dodecan-9-ol
CID 11761828
(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methyl]-6-prop-2-enylpiperidin-2-one
CID 11234665
(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(3,3-dimethyl-2-oxobutyl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 101375186
cis-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]cyclobutane-1,1-dicarbaldehyde
CID 101211129
(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-[(4-methoxyphenyl)methoxy]oxan-2-one
CID 101429250
ethyl (4R,5R,6S)-6-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinane-4-carboxylate
CID 10697100
tert-butyl-[(2S,3R,4S,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]-2-methyloxan-3-yl]oxy-dimethylsilane
CID 134896322
(3aR,4R,5R,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,5,7,8,9,9a-hexahydro-3aH-cycloocta[d][1,3]dioxol-6-one
CID 11648370
(4aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 117071050
(1R,2S,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-3-[(4-methoxyphenyl)methoxy]cyclobutan-1-ol
CID 11233859
(5S)-5-[(4-methoxyphenyl)methyl]oxolan-2-one
CID 129394807

Frequently Asked Questions

What is the IUPAC name of (1R,6S,7S,8S,9S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methyl]-5-azatricyclo[6.3.1.01,5]dodecan-4-one?
The IUPAC name of (1R,6S,7S,8S,9S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methyl]-5-azatricyclo[6.3.1.01,5]dodecan-4-one (CID 71523770) is (1R,6S,7S,8S,9S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methyl]-5-azatricyclo[6.3.1.01,5]dodecan-4-one.
What is the SMILES notation for (1R,6S,7S,8S,9S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methyl]-5-azatricyclo[6.3.1.01,5]dodecan-4-one?
The canonical SMILES for (1R,6S,7S,8S,9S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methyl]-5-azatricyclo[6.3.1.01,5]dodecan-4-one is COc1ccc(C[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@]4(CCC(=O)N24)CC[C@@H]3O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of (1R,6S,7S,8S,9S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methyl]-5-azatricyclo[6.3.1.01,5]dodecan-4-one?
The InChIKey is OIIHJFPUMOCCOY-RBSLBNCVSA-N. The full InChI is InChI=1S/C31H53NO4Si2/c1-29(2,3)37(8,9)35-26-16-18-31-19-17-27(33)32(31)25(20-22-12-14-23(34-7)15-13-22)28(24(26)21-31)36-38(10,11)30(4,5)6/h12-15,24-26,28H,16-21H2,1-11H3/t24-,25-,26-,28-,31+/m0/s1.
What are the key properties of (1R,6S,7S,8S,9S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methyl]-5-azatricyclo[6.3.1.01,5]dodecan-4-one?
(1R,6S,7S,8S,9S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methyl]-5-azatricyclo[6.3.1.01,5]dodecan-4-one has a molecular weight of 559.94 g/mol, XLogP of 7.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,7S,8S,9S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methyl]-5-azatricyclo[6.3.1.01,5]dodecan-4-one is sourced from PubChem (CID 71523770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).