2,5,8,21,24,27-hexaoxapentacyclo[26.8.0.010,19.012,17.030,35]hexatriaconta-1(36),10,12,14,16,18,28,30,32,34-decaene

C30H32O6 — CID 102216717

IUPAC2,5,8,21,24,27-hexaoxapentacyclo[26.8.0.010,19.012,17.030,35]hexatriaconta-1(36),10,12,14,16,18,28,30,32,34-decaene
SMILESc1ccc2cc3c(cc2c1)COCCOCCOc1cc2ccccc2cc1OCCOCCOC3
InChIInChI=1S/C30H32O6/c1-2-6-24-18-28-22-34-12-10-32-14-16-36-30-20-26-8-4-3-7-25(26)19-29(30)35-15-13-31-9-11-33-21-27(28)17-23(24)5-1/h1-8,17-20H,9-16,21-22H2
InChIKeyABBDOMOXZALJFO-UHFFFAOYSA-N
MW488.58 g/mol
LogP5.53
Rot. Bonds

About 2,5,8,21,24,27-hexaoxapentacyclo[26.8.0.010,19.012,17.030,35]hexatriaconta-1(36),10,12,14,16,18,28,30,32,34-decaene

2,5,8,21,24,27-hexaoxapentacyclo[26.8.0.010,19.012,17.030,35]hexatriaconta-1(36),10,12,14,16,18,28,30,32,34-decaene (PubChem CID 102216717) has the molecular formula C30H32O6 and a molecular weight of 488.58 g/mol. Its IUPAC name is 2,5,8,21,24,27-hexaoxapentacyclo[26.8.0.010,19.012,17.030,35]hexatriaconta-1(36),10,12,14,16,18,28,30,32,34-decaene.

Molecular Properties

Compound Name2,5,8,21,24,27-hexaoxapentacyclo[26.8.0.010,19.012,17.030,35]hexatriaconta-1(36),10,12,14,16,18,28,30,32,34-decaene
PubChem CID102216717
Molecular FormulaC30H32O6
Molecular Weight488.58 g/mol
Exact Mass488.22
IUPAC Name2,5,8,21,24,27-hexaoxapentacyclo[26.8.0.010,19.012,17.030,35]hexatriaconta-1(36),10,12,14,16,18,28,30,32,34-decaene
SMILESc1ccc2cc3c(cc2c1)COCCOCCOc1cc2ccccc2cc1OCCOCCOC3
InChIInChI=1S/C30H32O6/c1-2-6-24-18-28-22-34-12-10-32-14-16-36-30-20-26-8-4-3-7-25(26)19-29(30)35-15-13-31-9-11-33-21-27(28)17-23(24)5-1/h1-8,17-20H,9-16,21-22H2
InChIKeyABBDOMOXZALJFO-UHFFFAOYSA-N
XLogP5.53
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,5,8,21,24,27-hexaoxapentacyclo[26.8.0.010,19.012,17.030,35]hexatriaconta-1(36),10,12,14,16,18,28,30,32,34-decaene with MolForge

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Related Compounds

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CID 15555103
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 139075381
2,5,8,11,14,17,20,23,26,29,36,39,42,45,48,51,54,57,60,63-icosaoxatricyclo[62.4.0.030,35]octahexaconta-1(68),30,32,34,64,66-hexaene
CID 18784255
2,3,5,6-tetrahydro-1,4,7-benzotrioxonine
CID 585925
2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 161330562
2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene
CID 585932
3,6,9,18,21,24-hexaoxatricyclo[24.4.0.011,16]triaconta-1(30),11,13,15,26,28-hexaene
CID 13012462
4,7,10,14,17,20-hexaoxatricyclo[11.7.0.03,11]icosa-1(13),2,11-triene
CID 176853377
2,5,8,15,18,21,24,27,34,37,40,47,50,53,56,59-hexadecaoxaheptacyclo[39.23.2.29,29.045,66.061,65.013,68.033,67]octahexaconta-1(64),9,11,13(68),29(67),30,32,41,43,45(66),61(65),62-dodecaene
CID 10328519
4,7,13,16-tetraoxatricyclo[9.5.0.03,9]hexadeca-1(11),2,9-triene
CID 176853354
21,27,33-trioxa-3,6,9,24,30-pentathiapentacyclo[32.8.0.011,20.013,18.036,41]dotetraconta-1(42),11,13,15,17,19,34,36,38,40-decaene
CID 86244975
2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate
CID 11578958

Frequently Asked Questions

What is the IUPAC name of 2,5,8,21,24,27-hexaoxapentacyclo[26.8.0.010,19.012,17.030,35]hexatriaconta-1(36),10,12,14,16,18,28,30,32,34-decaene?
The IUPAC name of 2,5,8,21,24,27-hexaoxapentacyclo[26.8.0.010,19.012,17.030,35]hexatriaconta-1(36),10,12,14,16,18,28,30,32,34-decaene (CID 102216717) is 2,5,8,21,24,27-hexaoxapentacyclo[26.8.0.010,19.012,17.030,35]hexatriaconta-1(36),10,12,14,16,18,28,30,32,34-decaene.
What is the SMILES notation for 2,5,8,21,24,27-hexaoxapentacyclo[26.8.0.010,19.012,17.030,35]hexatriaconta-1(36),10,12,14,16,18,28,30,32,34-decaene?
The canonical SMILES for 2,5,8,21,24,27-hexaoxapentacyclo[26.8.0.010,19.012,17.030,35]hexatriaconta-1(36),10,12,14,16,18,28,30,32,34-decaene is c1ccc2cc3c(cc2c1)COCCOCCOc1cc2ccccc2cc1OCCOCCOC3.
What is the InChIKey of 2,5,8,21,24,27-hexaoxapentacyclo[26.8.0.010,19.012,17.030,35]hexatriaconta-1(36),10,12,14,16,18,28,30,32,34-decaene?
The InChIKey is ABBDOMOXZALJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O6/c1-2-6-24-18-28-22-34-12-10-32-14-16-36-30-20-26-8-4-3-7-25(26)19-29(30)35-15-13-31-9-11-33-21-27(28)17-23(24)5-1/h1-8,17-20H,9-16,21-22H2.
What are the key properties of 2,5,8,21,24,27-hexaoxapentacyclo[26.8.0.010,19.012,17.030,35]hexatriaconta-1(36),10,12,14,16,18,28,30,32,34-decaene?
2,5,8,21,24,27-hexaoxapentacyclo[26.8.0.010,19.012,17.030,35]hexatriaconta-1(36),10,12,14,16,18,28,30,32,34-decaene has a molecular weight of 488.58 g/mol, XLogP of 5.53, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,21,24,27-hexaoxapentacyclo[26.8.0.010,19.012,17.030,35]hexatriaconta-1(36),10,12,14,16,18,28,30,32,34-decaene is sourced from PubChem (CID 102216717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).