(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

C25H41NO3Si — CID 11761828

IUPAC(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
SMILESCOc1ccc(C[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@]4(CCCN24)CC[C@H]3O)cc1
InChIInChI=1S/C25H41NO3Si/c1-24(2,3)30(5,6)29-23-20-17-25(14-12-22(20)27)13-7-15-26(25)21(23)16-18-8-10-19(28-4)11-9-18/h8-11,20-23,27H,7,12-17H2,1-6H3/t20-,21-,22+,23-,25-/m0/s1
InChIKeyAKKCNDMQIWXQEG-NKGRKIGWSA-N
MW431.69 g/mol
LogP5.01
Rot. Bonds5

About (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

(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 (PubChem CID 11761828) has the molecular formula C25H41NO3Si and a molecular weight of 431.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11761828
Molecular FormulaC25H41NO3Si
Molecular Weight431.69 g/mol
Exact Mass431.29
IUPAC Name(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
SMILESCOc1ccc(C[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@]4(CCCN24)CC[C@H]3O)cc1
InChIInChI=1S/C25H41NO3Si/c1-24(2,3)30(5,6)29-23-20-17-25(14-12-22(20)27)13-7-15-26(25)21(23)16-18-8-10-19(28-4)11-9-18/h8-11,20-23,27H,7,12-17H2,1-6H3/t20-,21-,22+,23-,25-/m0/s1
InChIKeyAKKCNDMQIWXQEG-NKGRKIGWSA-N
XLogP5.01
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.69
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(1R,2S,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-3-[(4-methoxyphenyl)methoxy]cyclobutan-1-ol
CID 11233859
[(3aR,4R,5S,6R,9aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-6-yl]methanol
CID 11598179
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
(1R,8R,10R,11R)-10-[tert-butyl(dimethyl)silyl]oxy-11-[(4-methoxyphenyl)methoxy]-1-methyl-4,7-dioxatricyclo[6.2.1.02,6]undec-2(6)-en-5-ol
CID 11351371
(3S,5S)-3,5-bis[(4-methoxyphenyl)methyl]oxan-4-ol
CID 95987412
[2-[(4-methoxyphenyl)methyl]-3,3-dimethylcyclohexyl]methanol
CID 10956370
(2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2-phenylmethoxycyclooctan-1-one
CID 10602885
2-[(4-methoxyphenyl)methyl]cyclohexan-1-ol
CID 13024939
tert-butyl-[(2S,3R,4S,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]-2-methyloxan-3-yl]oxy-dimethylsilane
CID 134896322
(1R,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-[(4-methoxyphenyl)methoxymethyl]-4-methylcyclopentan-1-ol
CID 25227644

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@]4(CCCN24)CC[C@H]3O)cc1.
What is the InChIKey of (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?
The InChIKey is AKKCNDMQIWXQEG-NKGRKIGWSA-N. The full InChI is InChI=1S/C25H41NO3Si/c1-24(2,3)30(5,6)29-23-20-17-25(14-12-22(20)27)13-7-15-26(25)21(23)16-18-8-10-19(28-4)11-9-18/h8-11,20-23,27H,7,12-17H2,1-6H3/t20-,21-,22+,23-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 431.69 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11761828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).