(6Z,9Z,12Z,15Z,18Z,21Z)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)tetracosa-6,9,12,15,18,21-hexaen-3-ol

C30H46O4 — CID 168849733

IUPAC(6Z,9Z,12Z,15Z,18Z,21Z)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)tetracosa-6,9,12,15,18,21-hexaen-3-ol
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(O)CCC12OCC(C)(CO1)CO2
InChIInChI=1S/C30H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)23-24-30-32-25-29(2,26-33-30)27-34-30/h4-5,7-8,10-11,13-14,16-17,19-20,28,31H,3,6,9,12,15,18,21-27H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyNVRWLLAIEWXRLB-JDPCYWKWSA-N
MW470.69 g/mol
LogP7.34
Rot. Bonds17

About (6Z,9Z,12Z,15Z,18Z,21Z)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)tetracosa-6,9,12,15,18,21-hexaen-3-ol

(6Z,9Z,12Z,15Z,18Z,21Z)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)tetracosa-6,9,12,15,18,21-hexaen-3-ol (PubChem CID 168849733) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is (6Z,9Z,12Z,15Z,18Z,21Z)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)tetracosa-6,9,12,15,18,21-hexaen-3-ol.

Molecular Properties

Compound Name(6Z,9Z,12Z,15Z,18Z,21Z)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)tetracosa-6,9,12,15,18,21-hexaen-3-ol
PubChem CID168849733
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name(6Z,9Z,12Z,15Z,18Z,21Z)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)tetracosa-6,9,12,15,18,21-hexaen-3-ol
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(O)CCC12OCC(C)(CO1)CO2
InChIInChI=1S/C30H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)23-24-30-32-25-29(2,26-33-30)27-34-30/h4-5,7-8,10-11,13-14,16-17,19-20,28,31H,3,6,9,12,15,18,21-27H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyNVRWLLAIEWXRLB-JDPCYWKWSA-N
XLogP7.34
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6Z,9Z,12Z,15Z,18Z,21Z)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)tetracosa-6,9,12,15,18,21-hexaen-3-ol with MolForge

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Related Compounds

(6E,9E,12E,15E,18E,21E)-1-sulfanyltetracosa-6,9,12,15,18,21-hexaen-3-ol
CID 142701093
(3Z,6Z,9Z,26Z,29Z,32Z)-pentatriaconta-3,6,9,26,29,32-hexaen-18-ol
CID 121330977
1-[(Z)-6-iodohex-3-enyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 169074569
(5Z,8Z,11Z,14Z,17Z)-2-methylicosa-5,8,11,14,17-pentaenoic acid
CID 10041487
methyl 9-hydroxyoctadeca-12,15-dienoate
CID 86104708
(5Z)-2-ethylicosa-5,8,11,14,17-pentaenoic acid
CID 175828480
3-hydroxynon-6-enoic acid
CID 57374123
2-(chloromethyl)icosa-5,8,11,14,17-pentaenoic acid
CID 54255147
pentadeca-3,6,9,12-tetraene
CID 123748490
4,4-dimethyl-2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]-5H-1,3-oxazole
CID 91705221
[(5E,8E,11E,14E,17E)-2-ethyl-1-hydroxyicosa-5,8,11,14,17-pentaenyl]phosphonic acid
CID 142701086
2-methanethioylicosa-5,8,11,14,17-pentaenoic acid
CID 123778500

Frequently Asked Questions

What is the IUPAC name of (6Z,9Z,12Z,15Z,18Z,21Z)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)tetracosa-6,9,12,15,18,21-hexaen-3-ol?
The IUPAC name of (6Z,9Z,12Z,15Z,18Z,21Z)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)tetracosa-6,9,12,15,18,21-hexaen-3-ol (CID 168849733) is (6Z,9Z,12Z,15Z,18Z,21Z)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)tetracosa-6,9,12,15,18,21-hexaen-3-ol.
What is the SMILES notation for (6Z,9Z,12Z,15Z,18Z,21Z)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)tetracosa-6,9,12,15,18,21-hexaen-3-ol?
The canonical SMILES for (6Z,9Z,12Z,15Z,18Z,21Z)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)tetracosa-6,9,12,15,18,21-hexaen-3-ol is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(O)CCC12OCC(C)(CO1)CO2.
What is the InChIKey of (6Z,9Z,12Z,15Z,18Z,21Z)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)tetracosa-6,9,12,15,18,21-hexaen-3-ol?
The InChIKey is NVRWLLAIEWXRLB-JDPCYWKWSA-N. The full InChI is InChI=1S/C30H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)23-24-30-32-25-29(2,26-33-30)27-34-30/h4-5,7-8,10-11,13-14,16-17,19-20,28,31H,3,6,9,12,15,18,21-27H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-.
What are the key properties of (6Z,9Z,12Z,15Z,18Z,21Z)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)tetracosa-6,9,12,15,18,21-hexaen-3-ol?
(6Z,9Z,12Z,15Z,18Z,21Z)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)tetracosa-6,9,12,15,18,21-hexaen-3-ol has a molecular weight of 470.69 g/mol, XLogP of 7.34, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,9Z,12Z,15Z,18Z,21Z)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)tetracosa-6,9,12,15,18,21-hexaen-3-ol is sourced from PubChem (CID 168849733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).