4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaene

C32H46O10 — CID 46202197

IUPAC4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaene
SMILESc1c2cc3cc1OCCOCCOCCOc1cc(cc(c1)OCCOCCOCCO3)COCCCCCCOC2
InChIInChI=1S/C32H46O10/c1-2-4-6-38-26-28-21-31-24-32(22-28)42-18-14-36-10-8-34-12-16-40-30-20-27(25-37-5-3-1)19-29(23-30)39-15-11-33-7-9-35-13-17-41-31/h19-24H,1-18,25-26H2
InChIKeyHMZLLIFFMBKLBV-UHFFFAOYSA-N
MW590.71 g/mol
LogP4.59
Rot. Bonds

About 4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaene

4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaene (PubChem CID 46202197) has the molecular formula C32H46O10 and a molecular weight of 590.71 g/mol. Its IUPAC name is 4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaene.

Molecular Properties

Compound Name4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaene
PubChem CID46202197
Molecular FormulaC32H46O10
Molecular Weight590.71 g/mol
Exact Mass590.31
IUPAC Name4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaene
SMILESc1c2cc3cc1OCCOCCOCCOc1cc(cc(c1)OCCOCCOCCO3)COCCCCCCOC2
InChIInChI=1S/C32H46O10/c1-2-4-6-38-26-28-21-31-24-32(22-28)42-18-14-36-10-8-34-12-16-40-30-20-27(25-37-5-3-1)19-29(23-30)39-15-11-33-7-9-35-13-17-41-31/h19-24H,1-18,25-26H2
InChIKeyHMZLLIFFMBKLBV-UHFFFAOYSA-N
XLogP4.59
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.71
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaene with MolForge

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Related Compounds

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CID 122228392
5,14,21,24,27,30,33,36,39,42-decaoxatetracyclo[16.14.10.13,31.116,20]tetratetraconta-1(32),2,16,18,20(44),31(43)-hexaene;methanol;2,4,7-triphenyl-1H-benzimidazole
CID 139050047
2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaene
CID 542566
1,4,7-trioxacyclotridecane
CID 118017817
2,5,8,11,16,19,22,25-octaoxatricyclo[24.2.2.212,15]dotriaconta-1(29),12,14,26(30),27,31-hexaene
CID 101463672
2,5,8,14,17,20-hexaoxatricyclo[19.3.1.19,13]hexacosa-1(25),9(26),10,12,21,23-hexaene-11,23-dicarboxylic acid
CID 102329109
2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaene-17,35-dicarboxylic acid
CID 10394164
7,10,13-trioxapentacyclo[12.7.1.16,19.04,20.016,21]tricosa-1(22),2,4,6(23),14,16(21),17,19-octaene
CID 101101992
11,14,17,20,33,36,39,42,45-nonaoxaheptacyclo[28.17.1.13,46.19,22.128,32.05,10.021,26]henpentaconta-1(47),2,5,7,9,21,23,25,28,30,32(50),46(49)-dodecaene
CID 100935683
oxane;oxepane;oxocane;oxolane
CID 159745968
cycloheptane;oxolane
CID 23033083
cyclobutane;oxolane
CID 158733546

Frequently Asked Questions

What is the IUPAC name of 4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaene?
The IUPAC name of 4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaene (CID 46202197) is 4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaene.
What is the SMILES notation for 4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaene?
The canonical SMILES for 4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaene is c1c2cc3cc1OCCOCCOCCOc1cc(cc(c1)OCCOCCOCCO3)COCCCCCCOC2.
What is the InChIKey of 4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaene?
The InChIKey is HMZLLIFFMBKLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O10/c1-2-4-6-38-26-28-21-31-24-32(22-28)42-18-14-36-10-8-34-12-16-40-30-20-27(25-37-5-3-1)19-29(23-30)39-15-11-33-7-9-35-13-17-41-31/h19-24H,1-18,25-26H2.
What are the key properties of 4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaene?
4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaene has a molecular weight of 590.71 g/mol, XLogP of 4.59, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaene is sourced from PubChem (CID 46202197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).