bis(tert-butyl 4-[(2S)-6-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-hydroxyhexoxy]-3-methylindazole-1-carboxylate);sulfane

C54H72N4O14S2 — CID 162212913

IUPACbis(tert-butyl 4-[(2S)-6-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-hydroxyhexoxy]-3-methylindazole-1-carboxylate);sulfane
SMILESCc1nn(C(=O)OC(C)(C)C)c2cccc(OC[C@@H](O)CCCCOc3cccc4c3OCCO4)c12.Cc1nn(C(=O)OC(C)(C)C)c2cccc(OC[C@@H](O)CCCCOc3cccc4c3OCCO4)c12.S.S
InChIInChI=1S/2C27H34N2O7.2H2S/c2*1-18-24-20(29(28-18)26(31)36-27(2,3)4)10-7-11-21(24)35-17-19(30)9-5-6-14-32-22-12-8-13-23-25(22)34-16-15-33-23;;/h2*7-8,10-13,19,30H,5-6,9,14-17H2,1-4H3;2*1H2/t2*19-;;/m00../s1
InChIKeyZTBYQVSOYZIMHJ-XHSAPXASSA-N
MW1065.32 g/mol
LogP10.00
Rot. Bonds18

About bis(tert-butyl 4-[(2S)-6-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-hydroxyhexoxy]-3-methylindazole-1-carboxylate);sulfane

bis(tert-butyl 4-[(2S)-6-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-hydroxyhexoxy]-3-methylindazole-1-carboxylate);sulfane (PubChem CID 162212913) has the molecular formula C54H72N4O14S2 and a molecular weight of 1065.32 g/mol. Its IUPAC name is bis(tert-butyl 4-[(2S)-6-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-hydroxyhexoxy]-3-methylindazole-1-carboxylate);sulfane.

Molecular Properties

Compound Namebis(tert-butyl 4-[(2S)-6-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-hydroxyhexoxy]-3-methylindazole-1-carboxylate);sulfane
PubChem CID162212913
Molecular FormulaC54H72N4O14S2
Molecular Weight1065.32 g/mol
Exact Mass1064.45
IUPAC Namebis(tert-butyl 4-[(2S)-6-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-hydroxyhexoxy]-3-methylindazole-1-carboxylate);sulfane
SMILESCc1nn(C(=O)OC(C)(C)C)c2cccc(OC[C@@H](O)CCCCOc3cccc4c3OCCO4)c12.Cc1nn(C(=O)OC(C)(C)C)c2cccc(OC[C@@H](O)CCCCOc3cccc4c3OCCO4)c12.S.S
InChIInChI=1S/2C27H34N2O7.2H2S/c2*1-18-24-20(29(28-18)26(31)36-27(2,3)4)10-7-11-21(24)35-17-19(30)9-5-6-14-32-22-12-8-13-23-25(22)34-16-15-33-23;;/h2*7-8,10-13,19,30H,5-6,9,14-17H2,1-4H3;2*1H2/t2*19-;;/m00../s1
InChIKeyZTBYQVSOYZIMHJ-XHSAPXASSA-N
XLogP10.00
TPSA202.54 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.32
LogP ≤ 510.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(2S)-2-hydroxy-7-(2-methoxyphenyl)heptoxy]-3-methylindazole-1-carboxylate
CID 159534403
(2S)-1-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-3-(propan-2-ylamino)propan-2-ol
CID 7372981
[(2S)-3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 7372980
1-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-3-(1H-indol-4-yloxy)propan-2-ol
CID 166212862
tert-butyl 4-amino-3-iodoindazole-1-carboxylate
CID 121229033
tert-butyl 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(4-methylphenyl)sulfonyloxypropanoate
CID 22418852
tert-butyl 4-amino-3-(3-hydroxypropyl)indazole-1-carboxylate
CID 143638302
2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl methanesulfonate
CID 87870295
3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-ethylpropan-1-amine chloride
CID 21228871
tert-butyl 3-(bromomethyl)-4-[tert-butyl(diphenyl)silyl]oxyindazole-1-carboxylate
CID 139994627
2-[3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)propyl]isoindole-1,3-dione
CID 70118493
tert-butyl 6-[2-[[2-(3-aminophenyl)-2-[ethyl(methylidene)-λ4-sulfanyl]oxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate
CID 163860728

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl 4-[(2S)-6-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-hydroxyhexoxy]-3-methylindazole-1-carboxylate);sulfane?
The IUPAC name of bis(tert-butyl 4-[(2S)-6-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-hydroxyhexoxy]-3-methylindazole-1-carboxylate);sulfane (CID 162212913) is bis(tert-butyl 4-[(2S)-6-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-hydroxyhexoxy]-3-methylindazole-1-carboxylate);sulfane.
What is the SMILES notation for bis(tert-butyl 4-[(2S)-6-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-hydroxyhexoxy]-3-methylindazole-1-carboxylate);sulfane?
The canonical SMILES for bis(tert-butyl 4-[(2S)-6-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-hydroxyhexoxy]-3-methylindazole-1-carboxylate);sulfane is Cc1nn(C(=O)OC(C)(C)C)c2cccc(OC[C@@H](O)CCCCOc3cccc4c3OCCO4)c12.Cc1nn(C(=O)OC(C)(C)C)c2cccc(OC[C@@H](O)CCCCOc3cccc4c3OCCO4)c12.S.S.
What is the InChIKey of bis(tert-butyl 4-[(2S)-6-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-hydroxyhexoxy]-3-methylindazole-1-carboxylate);sulfane?
The InChIKey is ZTBYQVSOYZIMHJ-XHSAPXASSA-N. The full InChI is InChI=1S/2C27H34N2O7.2H2S/c2*1-18-24-20(29(28-18)26(31)36-27(2,3)4)10-7-11-21(24)35-17-19(30)9-5-6-14-32-22-12-8-13-23-25(22)34-16-15-33-23;;/h2*7-8,10-13,19,30H,5-6,9,14-17H2,1-4H3;2*1H2/t2*19-;;/m00../s1.
What are the key properties of bis(tert-butyl 4-[(2S)-6-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-hydroxyhexoxy]-3-methylindazole-1-carboxylate);sulfane?
bis(tert-butyl 4-[(2S)-6-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-hydroxyhexoxy]-3-methylindazole-1-carboxylate);sulfane has a molecular weight of 1065.32 g/mol, XLogP of 10.00, 18 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl 4-[(2S)-6-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-hydroxyhexoxy]-3-methylindazole-1-carboxylate);sulfane is sourced from PubChem (CID 162212913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).