6,13,19,20,26,27-hexamethoxypentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene-5,12-dicarbaldehyde

C36H36O8 — CID 164843046

IUPAC6,13,19,20,26,27-hexamethoxypentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene-5,12-dicarbaldehyde
SMILESCOc1cc2c(cc1C=O)Cc1cc(OC)c(OC)cc1Cc1cc(OC)c(OC)cc1Cc1cc(OC)c(C=O)cc1C2
InChIInChI=1S/C36H36O8/c1-39-31-13-23-7-21-11-29(19-37)32(40-2)14-24(21)9-26-16-34(42-4)36(44-6)18-28(26)10-27-17-35(43-5)33(41-3)15-25(27)8-22(23)12-30(31)20-38/h11-20H,7-10H2,1-6H3
InChIKeyJDORNGNWDZSSDK-UHFFFAOYSA-N
MW596.68 g/mol
LogP6.04
Rot. Bonds8

About 6,13,19,20,26,27-hexamethoxypentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene-5,12-dicarbaldehyde

6,13,19,20,26,27-hexamethoxypentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene-5,12-dicarbaldehyde (PubChem CID 164843046) has the molecular formula C36H36O8 and a molecular weight of 596.68 g/mol. Its IUPAC name is 6,13,19,20,26,27-hexamethoxypentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene-5,12-dicarbaldehyde.

Molecular Properties

Compound Name6,13,19,20,26,27-hexamethoxypentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene-5,12-dicarbaldehyde
PubChem CID164843046
Molecular FormulaC36H36O8
Molecular Weight596.68 g/mol
Exact Mass596.24
IUPAC Name6,13,19,20,26,27-hexamethoxypentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene-5,12-dicarbaldehyde
SMILESCOc1cc2c(cc1C=O)Cc1cc(OC)c(OC)cc1Cc1cc(OC)c(OC)cc1Cc1cc(OC)c(C=O)cc1C2
InChIInChI=1S/C36H36O8/c1-39-31-13-23-7-21-11-29(19-37)32(40-2)14-24(21)9-26-16-34(42-4)36(44-6)18-28(26)10-27-17-35(43-5)33(41-3)15-25(27)8-22(23)12-30(31)20-38/h11-20H,7-10H2,1-6H3
InChIKeyJDORNGNWDZSSDK-UHFFFAOYSA-N
XLogP6.04
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.68
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6,13,19,20,26,27-hexamethoxypentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene-5,12-dicarbaldehyde with MolForge

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Related Compounds

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3-methoxy-5,6-dihydronaphthalene-2-carbaldehyde
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5,6-dimethoxy-3,8-dihydrocyclobuta[b]naphthalene-1,2-dione
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2,5-dimethoxy-4-propoxybenzaldehyde
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5-iodo-2-methoxy-4-methylbenzaldehyde
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(4-formyl-2,5-dimethoxyphenyl) benzoate
CID 71512769
6-methoxy-3,3-bis(triaminomethyl)-1H-2-benzofuran-5-carbaldehyde
CID 141009291
(12,19-dibenzoyloxy-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl) benzoate
CID 100914359
5,6,13,14-tetramethoxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene
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Frequently Asked Questions

What is the IUPAC name of 6,13,19,20,26,27-hexamethoxypentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene-5,12-dicarbaldehyde?
The IUPAC name of 6,13,19,20,26,27-hexamethoxypentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene-5,12-dicarbaldehyde (CID 164843046) is 6,13,19,20,26,27-hexamethoxypentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene-5,12-dicarbaldehyde.
What is the SMILES notation for 6,13,19,20,26,27-hexamethoxypentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene-5,12-dicarbaldehyde?
The canonical SMILES for 6,13,19,20,26,27-hexamethoxypentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene-5,12-dicarbaldehyde is COc1cc2c(cc1C=O)Cc1cc(OC)c(OC)cc1Cc1cc(OC)c(OC)cc1Cc1cc(OC)c(C=O)cc1C2.
What is the InChIKey of 6,13,19,20,26,27-hexamethoxypentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene-5,12-dicarbaldehyde?
The InChIKey is JDORNGNWDZSSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36O8/c1-39-31-13-23-7-21-11-29(19-37)32(40-2)14-24(21)9-26-16-34(42-4)36(44-6)18-28(26)10-27-17-35(43-5)33(41-3)15-25(27)8-22(23)12-30(31)20-38/h11-20H,7-10H2,1-6H3.
What are the key properties of 6,13,19,20,26,27-hexamethoxypentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene-5,12-dicarbaldehyde?
6,13,19,20,26,27-hexamethoxypentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene-5,12-dicarbaldehyde has a molecular weight of 596.68 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13,19,20,26,27-hexamethoxypentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene-5,12-dicarbaldehyde is sourced from PubChem (CID 164843046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).