2,25-bis(2-methylpropyl)-6,9,12,15,18,21,29,32,35,38,41,44-dodecaoxapentacyclo[24.20.0.03,24.05,22.028,45]hexatetraconta-1,3,5(22),23,25,27,45-heptaene

C42H62O12 — CID 15832776

IUPAC2,25-bis(2-methylpropyl)-6,9,12,15,18,21,29,32,35,38,41,44-dodecaoxapentacyclo[24.20.0.03,24.05,22.028,45]hexatetraconta-1,3,5(22),23,25,27,45-heptaene
SMILESCC(C)Cc1c2cc3c(cc2c(CC(C)C)c2cc4c(cc12)OCCOCCOCCOCCOCCO4)OCCOCCOCCOCCOCCO3
InChIInChI=1S/C42H62O12/c1-31(2)25-33-35-27-39-41(53-23-19-49-15-11-45-7-5-43-9-13-47-17-21-51-39)29-37(35)34(26-32(3)4)38-30-42-40(28-36(33)38)52-22-18-48-14-10-44-6-8-46-12-16-50-20-24-54-42/h27-32H,5-26H2,1-4H3
InChIKeyHWZOUDJKKNMNNF-UHFFFAOYSA-N
MW758.95 g/mol
LogP6.07
Rot. Bonds4

About 2,25-bis(2-methylpropyl)-6,9,12,15,18,21,29,32,35,38,41,44-dodecaoxapentacyclo[24.20.0.03,24.05,22.028,45]hexatetraconta-1,3,5(22),23,25,27,45-heptaene

2,25-bis(2-methylpropyl)-6,9,12,15,18,21,29,32,35,38,41,44-dodecaoxapentacyclo[24.20.0.03,24.05,22.028,45]hexatetraconta-1,3,5(22),23,25,27,45-heptaene (PubChem CID 15832776) has the molecular formula C42H62O12 and a molecular weight of 758.95 g/mol. Its IUPAC name is 2,25-bis(2-methylpropyl)-6,9,12,15,18,21,29,32,35,38,41,44-dodecaoxapentacyclo[24.20.0.03,24.05,22.028,45]hexatetraconta-1,3,5(22),23,25,27,45-heptaene.

Molecular Properties

Compound Name2,25-bis(2-methylpropyl)-6,9,12,15,18,21,29,32,35,38,41,44-dodecaoxapentacyclo[24.20.0.03,24.05,22.028,45]hexatetraconta-1,3,5(22),23,25,27,45-heptaene
PubChem CID15832776
Molecular FormulaC42H62O12
Molecular Weight758.95 g/mol
Exact Mass758.42
IUPAC Name2,25-bis(2-methylpropyl)-6,9,12,15,18,21,29,32,35,38,41,44-dodecaoxapentacyclo[24.20.0.03,24.05,22.028,45]hexatetraconta-1,3,5(22),23,25,27,45-heptaene
SMILESCC(C)Cc1c2cc3c(cc2c(CC(C)C)c2cc4c(cc12)OCCOCCOCCOCCOCCO4)OCCOCCOCCOCCOCCO3
InChIInChI=1S/C42H62O12/c1-31(2)25-33-35-27-39-41(53-23-19-49-15-11-45-7-5-43-9-13-47-17-21-51-39)29-37(35)34(26-32(3)4)38-30-42-40(28-36(33)38)52-22-18-48-14-10-44-6-8-46-12-16-50-20-24-54-42/h27-32H,5-26H2,1-4H3
InChIKeyHWZOUDJKKNMNNF-UHFFFAOYSA-N
XLogP6.07
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.95
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2,25-bis(2-methylpropyl)-6,9,12,15,18,21,29,32,35,38,41,44-dodecaoxapentacyclo[24.20.0.03,24.05,22.028,45]hexatetraconta-1,3,5(22),23,25,27,45-heptaene with MolForge

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Related Compounds

2,22-di(nonyl)-6,9,12,15,18,26,29,32,35,38-decaoxapentacyclo[21.17.0.03,21.05,19.025,39]tetraconta-1,3,5(19),20,22,24,39-heptaene
CID 15832778
2,22-dihexyl-6,9,12,15,18,26,29,32,35,38-decaoxapentacyclo[21.17.0.03,21.05,19.025,39]tetraconta-1,3,5(19),20,22,24,39-heptaene
CID 15832773
4,7,10,14,17,20-hexaoxatricyclo[11.7.0.03,11]icosa-1(13),2,11-triene
CID 176853377
17,18-di(butan-2-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 4222961
5,8,15,18,25,28-hexaoxaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),10,12,14(19),20,22,24(29)-nonaene
CID 20661294
17,18-bis(bromomethyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 11419643
5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 162024292
17,18-dimethoxy-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene
CID 5251455
N-(2,6-dimethylheptan-4-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 29035143
7-chloro-5-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 90860259
11,24-diethyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene
CID 3355803
14,30-dimethyl-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene
CID 90365748

Frequently Asked Questions

What is the IUPAC name of 2,25-bis(2-methylpropyl)-6,9,12,15,18,21,29,32,35,38,41,44-dodecaoxapentacyclo[24.20.0.03,24.05,22.028,45]hexatetraconta-1,3,5(22),23,25,27,45-heptaene?
The IUPAC name of 2,25-bis(2-methylpropyl)-6,9,12,15,18,21,29,32,35,38,41,44-dodecaoxapentacyclo[24.20.0.03,24.05,22.028,45]hexatetraconta-1,3,5(22),23,25,27,45-heptaene (CID 15832776) is 2,25-bis(2-methylpropyl)-6,9,12,15,18,21,29,32,35,38,41,44-dodecaoxapentacyclo[24.20.0.03,24.05,22.028,45]hexatetraconta-1,3,5(22),23,25,27,45-heptaene.
What is the SMILES notation for 2,25-bis(2-methylpropyl)-6,9,12,15,18,21,29,32,35,38,41,44-dodecaoxapentacyclo[24.20.0.03,24.05,22.028,45]hexatetraconta-1,3,5(22),23,25,27,45-heptaene?
The canonical SMILES for 2,25-bis(2-methylpropyl)-6,9,12,15,18,21,29,32,35,38,41,44-dodecaoxapentacyclo[24.20.0.03,24.05,22.028,45]hexatetraconta-1,3,5(22),23,25,27,45-heptaene is CC(C)Cc1c2cc3c(cc2c(CC(C)C)c2cc4c(cc12)OCCOCCOCCOCCOCCO4)OCCOCCOCCOCCOCCO3.
What is the InChIKey of 2,25-bis(2-methylpropyl)-6,9,12,15,18,21,29,32,35,38,41,44-dodecaoxapentacyclo[24.20.0.03,24.05,22.028,45]hexatetraconta-1,3,5(22),23,25,27,45-heptaene?
The InChIKey is HWZOUDJKKNMNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62O12/c1-31(2)25-33-35-27-39-41(53-23-19-49-15-11-45-7-5-43-9-13-47-17-21-51-39)29-37(35)34(26-32(3)4)38-30-42-40(28-36(33)38)52-22-18-48-14-10-44-6-8-46-12-16-50-20-24-54-42/h27-32H,5-26H2,1-4H3.
What are the key properties of 2,25-bis(2-methylpropyl)-6,9,12,15,18,21,29,32,35,38,41,44-dodecaoxapentacyclo[24.20.0.03,24.05,22.028,45]hexatetraconta-1,3,5(22),23,25,27,45-heptaene?
2,25-bis(2-methylpropyl)-6,9,12,15,18,21,29,32,35,38,41,44-dodecaoxapentacyclo[24.20.0.03,24.05,22.028,45]hexatetraconta-1,3,5(22),23,25,27,45-heptaene has a molecular weight of 758.95 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,25-bis(2-methylpropyl)-6,9,12,15,18,21,29,32,35,38,41,44-dodecaoxapentacyclo[24.20.0.03,24.05,22.028,45]hexatetraconta-1,3,5(22),23,25,27,45-heptaene is sourced from PubChem (CID 15832776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).