1-[(1S,4S,8S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,6-dioxo-6λ6-thia-5-azatricyclo[6.4.0.01,5]dodecan-7-yl]octan-2-ol

C35H53NO4SSi — CID 50922998

IUPAC1-[(1S,4S,8S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,6-dioxo-6λ6-thia-5-azatricyclo[6.4.0.01,5]dodecan-7-yl]octan-2-ol
SMILESCCCCCCC(O)CC1[C@H]2CCCC[C@]23CC[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N3S1(=O)=O
InChIInChI=1S/C35H53NO4SSi/c1-5-6-7-10-17-29(37)26-33-32-22-15-16-24-35(32)25-23-28(36(35)41(33,38)39)27-40-42(34(2,3)4,30-18-11-8-12-19-30)31-20-13-9-14-21-31/h8-9,11-14,18-21,28-29,32-33,37H,5-7,10,15-17,22-27H2,1-4H3/t28-,29?,32+,33?,35-/m0/s1
InChIKeyXCXXCUUIFIAJTN-DJHVSQNKSA-N
MW611.97 g/mol
LogP6.39
Rot. Bonds12

About 1-[(1S,4S,8S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,6-dioxo-6λ6-thia-5-azatricyclo[6.4.0.01,5]dodecan-7-yl]octan-2-ol

1-[(1S,4S,8S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,6-dioxo-6λ6-thia-5-azatricyclo[6.4.0.01,5]dodecan-7-yl]octan-2-ol (PubChem CID 50922998) has the molecular formula C35H53NO4SSi and a molecular weight of 611.97 g/mol. Its IUPAC name is 1-[(1S,4S,8S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,6-dioxo-6λ6-thia-5-azatricyclo[6.4.0.01,5]dodecan-7-yl]octan-2-ol.

Molecular Properties

Compound Name1-[(1S,4S,8S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,6-dioxo-6λ6-thia-5-azatricyclo[6.4.0.01,5]dodecan-7-yl]octan-2-ol
PubChem CID50922998
Molecular FormulaC35H53NO4SSi
Molecular Weight611.97 g/mol
Exact Mass611.35
IUPAC Name1-[(1S,4S,8S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,6-dioxo-6λ6-thia-5-azatricyclo[6.4.0.01,5]dodecan-7-yl]octan-2-ol
SMILESCCCCCCC(O)CC1[C@H]2CCCC[C@]23CC[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N3S1(=O)=O
InChIInChI=1S/C35H53NO4SSi/c1-5-6-7-10-17-29(37)26-33-32-22-15-16-24-35(32)25-23-28(36(35)41(33,38)39)27-40-42(34(2,3)4,30-18-11-8-12-19-30)31-20-13-9-14-21-31/h8-9,11-14,18-21,28-29,32-33,37H,5-7,10,15-17,22-27H2,1-4H3/t28-,29?,32+,33?,35-/m0/s1
InChIKeyXCXXCUUIFIAJTN-DJHVSQNKSA-N
XLogP6.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.97
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,5R,7S,7aR,11aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hexyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-7-ol
CID 16719799
(3R)-1-[tert-butyl(diphenyl)silyl]oxytetradecan-3-ol
CID 10096198
(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-docosoxypropan-2-ol
CID 171529712
(3R,6E,10E)-1-[tert-butyl(diphenyl)silyl]oxy-13-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]trideca-6,10-dien-3-ol
CID 11814564
(4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R)-1-hydroxypentadecyl]-1,3-oxazolidin-2-one
CID 51031891
[(8R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 167381124
[(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-decyloxan-3-yl] acetate
CID 101031088
(E)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]non-3-en-2-ol
CID 56652865
(2S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 141362787
(3R,4R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hexyl-4-hydroxy-5-methyloxolan-2-one
CID 154446767
tert-butyl-[(E)-2-methyldec-2-enoxy]-diphenylsilane
CID 135032541
tert-butyl-[[(2S)-5-methoxy-6-oxa-1-azabicyclo[3.1.0]hexan-2-yl]methoxy]-diphenylsilane
CID 177426805

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S,8S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,6-dioxo-6λ6-thia-5-azatricyclo[6.4.0.01,5]dodecan-7-yl]octan-2-ol?
The IUPAC name of 1-[(1S,4S,8S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,6-dioxo-6λ6-thia-5-azatricyclo[6.4.0.01,5]dodecan-7-yl]octan-2-ol (CID 50922998) is 1-[(1S,4S,8S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,6-dioxo-6λ6-thia-5-azatricyclo[6.4.0.01,5]dodecan-7-yl]octan-2-ol.
What is the SMILES notation for 1-[(1S,4S,8S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,6-dioxo-6λ6-thia-5-azatricyclo[6.4.0.01,5]dodecan-7-yl]octan-2-ol?
The canonical SMILES for 1-[(1S,4S,8S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,6-dioxo-6λ6-thia-5-azatricyclo[6.4.0.01,5]dodecan-7-yl]octan-2-ol is CCCCCCC(O)CC1[C@H]2CCCC[C@]23CC[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N3S1(=O)=O.
What is the InChIKey of 1-[(1S,4S,8S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,6-dioxo-6λ6-thia-5-azatricyclo[6.4.0.01,5]dodecan-7-yl]octan-2-ol?
The InChIKey is XCXXCUUIFIAJTN-DJHVSQNKSA-N. The full InChI is InChI=1S/C35H53NO4SSi/c1-5-6-7-10-17-29(37)26-33-32-22-15-16-24-35(32)25-23-28(36(35)41(33,38)39)27-40-42(34(2,3)4,30-18-11-8-12-19-30)31-20-13-9-14-21-31/h8-9,11-14,18-21,28-29,32-33,37H,5-7,10,15-17,22-27H2,1-4H3/t28-,29?,32+,33?,35-/m0/s1.
What are the key properties of 1-[(1S,4S,8S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,6-dioxo-6λ6-thia-5-azatricyclo[6.4.0.01,5]dodecan-7-yl]octan-2-ol?
1-[(1S,4S,8S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,6-dioxo-6λ6-thia-5-azatricyclo[6.4.0.01,5]dodecan-7-yl]octan-2-ol has a molecular weight of 611.97 g/mol, XLogP of 6.39, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4S,8S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,6-dioxo-6λ6-thia-5-azatricyclo[6.4.0.01,5]dodecan-7-yl]octan-2-ol is sourced from PubChem (CID 50922998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).