[(1R,6R,7S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(pyrene-1-carbonyloxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] pyrene-1-carboxylate;chloroform

C48H41Cl3O8Si — CID 139180625

IUPAC[(1R,6R,7S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(pyrene-1-carbonyloxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] pyrene-1-carboxylate;chloroform
SMILESCC(C)(C)[Si](C)(C)OC1[C@H]2OC3OC([C@H]2OC(=O)c2ccc4ccc5cccc6ccc2c4c56)[C@H](OC(=O)c2ccc4ccc5cccc6ccc2c4c56)[C@H]1O3.ClC(Cl)Cl
InChIInChI=1S/C47H40O8Si.CHCl3/c1-47(2,3)56(4,5)55-43-41-38(50-44(48)32-22-18-28-14-12-24-8-6-10-26-16-20-30(32)36(28)34(24)26)40-39(42(43)54-46(52-40)53-41)51-45(49)33-23-19-29-15-13-25-9-7-11-27-17-21-31(33)37(29)35(25)27;2-1(3)4/h6-23,38-43,46H,1-5H3;1H/t38-,39+,40?,41+,42-,43?,46?;
InChIKeyWTQRWOWJXBWGQD-ZAPDOSCISA-N
MW880.29 g/mol
LogP12.09
Rot. Bonds6

About [(1R,6R,7S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(pyrene-1-carbonyloxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] pyrene-1-carboxylate;chloroform

[(1R,6R,7S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(pyrene-1-carbonyloxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] pyrene-1-carboxylate;chloroform (PubChem CID 139180625) has the molecular formula C48H41Cl3O8Si and a molecular weight of 880.29 g/mol. Its IUPAC name is [(1R,6R,7S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(pyrene-1-carbonyloxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] pyrene-1-carboxylate;chloroform.

Molecular Properties

Compound Name[(1R,6R,7S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(pyrene-1-carbonyloxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] pyrene-1-carboxylate;chloroform
PubChem CID139180625
Molecular FormulaC48H41Cl3O8Si
Molecular Weight880.29 g/mol
Exact Mass878.16
IUPAC Name[(1R,6R,7S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(pyrene-1-carbonyloxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] pyrene-1-carboxylate;chloroform
SMILESCC(C)(C)[Si](C)(C)OC1[C@H]2OC3OC([C@H]2OC(=O)c2ccc4ccc5cccc6ccc2c4c56)[C@H](OC(=O)c2ccc4ccc5cccc6ccc2c4c56)[C@H]1O3.ClC(Cl)Cl
InChIInChI=1S/C47H40O8Si.CHCl3/c1-47(2,3)56(4,5)55-43-41-38(50-44(48)32-22-18-28-14-12-24-8-6-10-26-16-20-30(32)36(28)34(24)26)40-39(42(43)54-46(52-40)53-41)51-45(49)33-23-19-29-15-13-25-9-7-11-27-17-21-31(33)37(29)35(25)27;2-1(3)4/h6-23,38-43,46H,1-5H3;1H/t38-,39+,40?,41+,42-,43?,46?;
InChIKeyWTQRWOWJXBWGQD-ZAPDOSCISA-N
XLogP12.09
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.29
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-[4-[[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
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[(1S)-1-naphthalen-2-ylethyl] (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-oxo-8-[(2R,4S,6R)-2-phenyl-6-(trityloxymethyl)-1,3-dioxan-4-yl]octanoate
CID 10865877
4-(Benzoyloxymethyl) benzyl 2,3-di-O-acetyl-4-O-benzyl-6-O-[tert-butyldiphenylsilyl]-beta-D-glucopyranoside
CID 45273866
[(2R,4aR,6S,7R,8S,8aR)-7-[(3,4-difluorophenyl)-dimethylsilyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] naphthalene-2-carboxylate
CID 11050303
[(2R,4aR,6R,7S,8S,8aR)-7-[(3,4-difluorophenyl)-dimethylsilyl]oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] naphthalene-2-carboxylate
CID 11146456
[(2S,3R,4R,5S,6S)-3-benzoyloxy-2-[[(1S,3R,4R,6S,7S,8S,10S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,6,10-trimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-yl]oxy]-6-methyl-5-phenylmethoxyoxan-4-yl] benzoate
CID 10510230
[(2S,3S,4R,5R,6S)-6-[[(1S,3R,4R,6S,7S,8S,10S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,6,10-trimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-yl]oxy]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10534010
[(2S,3R,4R,5S,6S)-2-[[(1S,3R,4R,6S,7S,8S,10S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,6,10-trimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-yl]oxy]-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10557934
[(2S,3R,4R,5S,6S)-2-[[(1S,3R,4R,6S,7S,8S,10S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,6,10-trimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-yl]oxy]-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl] benzoate
CID 10677481
[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[[(1S,3R,4R,6S,7S,8S,10S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,6,10-trimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-yl]oxy]-2-methyloxan-3-yl] benzoate
CID 10701251
[(2S,3S,4R,5R,6S)-5-benzoyloxy-6-[[(1S,3R,4R,6S,7S,8S,10S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,6,10-trimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-yl]oxy]-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 10772373
[(2S,3S,4R,5R,6S)-4-benzoyloxy-6-[[(1S,3R,4R,6S,7S,8S,10S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,6,10-trimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-yl]oxy]-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 10772374

Frequently Asked Questions

What is the IUPAC name of [(1R,6R,7S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(pyrene-1-carbonyloxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] pyrene-1-carboxylate;chloroform?
The IUPAC name of [(1R,6R,7S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(pyrene-1-carbonyloxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] pyrene-1-carboxylate;chloroform (CID 139180625) is [(1R,6R,7S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(pyrene-1-carbonyloxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] pyrene-1-carboxylate;chloroform.
What is the SMILES notation for [(1R,6R,7S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(pyrene-1-carbonyloxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] pyrene-1-carboxylate;chloroform?
The canonical SMILES for [(1R,6R,7S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(pyrene-1-carbonyloxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] pyrene-1-carboxylate;chloroform is CC(C)(C)[Si](C)(C)OC1[C@H]2OC3OC([C@H]2OC(=O)c2ccc4ccc5cccc6ccc2c4c56)[C@H](OC(=O)c2ccc4ccc5cccc6ccc2c4c56)[C@H]1O3.ClC(Cl)Cl.
What is the InChIKey of [(1R,6R,7S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(pyrene-1-carbonyloxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] pyrene-1-carboxylate;chloroform?
The InChIKey is WTQRWOWJXBWGQD-ZAPDOSCISA-N. The full InChI is InChI=1S/C47H40O8Si.CHCl3/c1-47(2,3)56(4,5)55-43-41-38(50-44(48)32-22-18-28-14-12-24-8-6-10-26-16-20-30(32)36(28)34(24)26)40-39(42(43)54-46(52-40)53-41)51-45(49)33-23-19-29-15-13-25-9-7-11-27-17-21-31(33)37(29)35(25)27;2-1(3)4/h6-23,38-43,46H,1-5H3;1H/t38-,39+,40?,41+,42-,43?,46?;.
What are the key properties of [(1R,6R,7S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(pyrene-1-carbonyloxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] pyrene-1-carboxylate;chloroform?
[(1R,6R,7S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(pyrene-1-carbonyloxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] pyrene-1-carboxylate;chloroform has a molecular weight of 880.29 g/mol, XLogP of 12.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6R,7S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(pyrene-1-carbonyloxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] pyrene-1-carboxylate;chloroform is sourced from PubChem (CID 139180625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).