tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;3,6-dichloro-9H-carbazole;(3S,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)oxane-3,4-diol

C39H38Cl4N2O7 — CID 159970441

IUPACtert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;3,6-dichloro-9H-carbazole;(3S,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)oxane-3,4-diol
SMILESCC(C)(C)OC(=O)OC1C=CCOC1.Clc1ccc2[nH]c3ccc(Cl)cc3c2c1.O[C@H]1[C@@H](O)COC[C@@H]1n1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIInChI=1S/C17H15Cl2NO3.C12H7Cl2N.C10H16O4/c18-9-1-3-13-11(5-9)12-6-10(19)2-4-14(12)20(13)15-7-23-8-16(21)17(15)22;13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11;1-10(2,3)14-9(11)13-8-5-4-6-12-7-8/h1-6,15-17,21-22H,7-8H2;1-6,15H;4-5,8H,6-7H2,1-3H3/t15-,16-,17+;;/m0../s1
InChIKeyOELZNSMIYUHOCT-PXXDYJNNSA-N
MW788.55 g/mol
LogP9.92
Rot. Bonds2

About tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;3,6-dichloro-9H-carbazole;(3S,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)oxane-3,4-diol

tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;3,6-dichloro-9H-carbazole;(3S,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)oxane-3,4-diol (PubChem CID 159970441) has the molecular formula C39H38Cl4N2O7 and a molecular weight of 788.55 g/mol. Its IUPAC name is tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;3,6-dichloro-9H-carbazole;(3S,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)oxane-3,4-diol.

Molecular Properties

Compound Nametert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;3,6-dichloro-9H-carbazole;(3S,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)oxane-3,4-diol
PubChem CID159970441
Molecular FormulaC39H38Cl4N2O7
Molecular Weight788.55 g/mol
Exact Mass786.14
IUPAC Nametert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;3,6-dichloro-9H-carbazole;(3S,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)oxane-3,4-diol
SMILESCC(C)(C)OC(=O)OC1C=CCOC1.Clc1ccc2[nH]c3ccc(Cl)cc3c2c1.O[C@H]1[C@@H](O)COC[C@@H]1n1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIInChI=1S/C17H15Cl2NO3.C12H7Cl2N.C10H16O4/c18-9-1-3-13-11(5-9)12-6-10(19)2-4-14(12)20(13)15-7-23-8-16(21)17(15)22;13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11;1-10(2,3)14-9(11)13-8-5-4-6-12-7-8/h1-6,15-17,21-22H,7-8H2;1-6,15H;4-5,8H,6-7H2,1-3H3/t15-,16-,17+;;/m0../s1
InChIKeyOELZNSMIYUHOCT-PXXDYJNNSA-N
XLogP9.92
TPSA115.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.55
LogP ≤ 59.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S,4S)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxypiperidine-1-carboxylate;3-chloro-6-fluoro-9H-carbazole
CID 90281137
tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;3,6-difluoro-9H-carbazole;(3S,4R,5S)-5-(3,6-difluorocarbazol-9-yl)oxane-3,4-diol
CID 158079596
tert-butyl cyclohex-2-en-1-yl carbonate;tert-butyl (3R)-3-(3,6-dichlorocarbazol-9-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S,4R,5S)-3-(3,6-dichlorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate;3,6-dichloro-9H-carbazole
CID 158269059
tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;9-[(3R)-3,6-dihydro-2H-pyran-3-yl]-3,6-dimethylcarbazole;3,6-dimethyl-9H-carbazole;(3S,4R,5S)-5-(3,6-dimethylcarbazol-9-yl)oxane-3,4-diol
CID 158707253
sodium;tert-butyl (3aS,7S,7aR)-7-(3,6-dichlorocarbazol-9-yl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl cyclohex-2-en-1-yl carbonate;tert-butyl (3R)-3-(3,6-dichlorocarbazol-9-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S,4R,5S)-3-(3,6-dichlorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate;3,6-dichloro-9H-carbazole;thionyl dichloride;azide
CID 159649423
tert-butyl (3R)-3-(3,6-dichlorocarbazol-9-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S,4R,5S)-3-(3,6-dichlorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyridine-1-carboxylate;3,6-dichloro-9H-carbazole
CID 159762450
tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;9H-carbazole;(3S,4R,5S)-5-carbazol-9-yloxane-3,4-diol;9-[(3R)-3,6-dihydro-2H-pyran-3-yl]carbazole
CID 160264403
tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;3-fluoro-9H-carbazole;(3S,4R,5S)-5-(3-fluorocarbazol-9-yl)oxane-3,4-diol
CID 161199123
(3S,4R)-5-carbazol-9-yloxane-3,4-diol;9-(3,6-dihydro-2H-pyran-3-yl)carbazole
CID 161270194

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;3,6-dichloro-9H-carbazole;(3S,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)oxane-3,4-diol?
The IUPAC name of tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;3,6-dichloro-9H-carbazole;(3S,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)oxane-3,4-diol (CID 159970441) is tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;3,6-dichloro-9H-carbazole;(3S,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)oxane-3,4-diol.
What is the SMILES notation for tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;3,6-dichloro-9H-carbazole;(3S,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)oxane-3,4-diol?
The canonical SMILES for tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;3,6-dichloro-9H-carbazole;(3S,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)oxane-3,4-diol is CC(C)(C)OC(=O)OC1C=CCOC1.Clc1ccc2[nH]c3ccc(Cl)cc3c2c1.O[C@H]1[C@@H](O)COC[C@@H]1n1c2ccc(Cl)cc2c2cc(Cl)ccc21.
What is the InChIKey of tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;3,6-dichloro-9H-carbazole;(3S,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)oxane-3,4-diol?
The InChIKey is OELZNSMIYUHOCT-PXXDYJNNSA-N. The full InChI is InChI=1S/C17H15Cl2NO3.C12H7Cl2N.C10H16O4/c18-9-1-3-13-11(5-9)12-6-10(19)2-4-14(12)20(13)15-7-23-8-16(21)17(15)22;13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11;1-10(2,3)14-9(11)13-8-5-4-6-12-7-8/h1-6,15-17,21-22H,7-8H2;1-6,15H;4-5,8H,6-7H2,1-3H3/t15-,16-,17+;;/m0../s1.
What are the key properties of tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;3,6-dichloro-9H-carbazole;(3S,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)oxane-3,4-diol?
tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;3,6-dichloro-9H-carbazole;(3S,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)oxane-3,4-diol has a molecular weight of 788.55 g/mol, XLogP of 9.92, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;3,6-dichloro-9H-carbazole;(3S,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)oxane-3,4-diol is sourced from PubChem (CID 159970441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).