2-[(2E,6E,9S)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C24H34O5 — CID 139589775

IUPAC2-[(2E,6E,9S)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)C[C@H](O)C=C(C)C)=C(C)C1=O
InChIInChI=1S/C24H34O5/c1-15(2)13-19(25)14-17(4)10-8-9-16(3)11-12-20-18(5)21(26)23(28-6)24(29-7)22(20)27/h10-11,13,19,25H,8-9,12,14H2,1-7H3/b16-11+,17-10+/t19-/m1/s1
InChIKeyFGNQCSVHEUANOF-UGPPNHOWSA-N
MW402.53 g/mol
LogP4.74
Rot. Bonds10

About 2-[(2E,6E,9S)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

2-[(2E,6E,9S)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 139589775) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is 2-[(2E,6E,9S)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(2E,6E,9S)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID139589775
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name2-[(2E,6E,9S)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)C[C@H](O)C=C(C)C)=C(C)C1=O
InChIInChI=1S/C24H34O5/c1-15(2)13-19(25)14-17(4)10-8-9-16(3)11-12-20-18(5)21(26)23(28-6)24(29-7)22(20)27/h10-11,13,19,25H,8-9,12,14H2,1-7H3/b16-11+,17-10+/t19-/m1/s1
InChIKeyFGNQCSVHEUANOF-UGPPNHOWSA-N
XLogP4.74
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,6E,9S)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(2E,6E,9S)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 139589775) is 2-[(2E,6E,9S)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(2E,6E,9S)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(2E,6E,9S)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)C[C@H](O)C=C(C)C)=C(C)C1=O.
What is the InChIKey of 2-[(2E,6E,9S)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is FGNQCSVHEUANOF-UGPPNHOWSA-N. The full InChI is InChI=1S/C24H34O5/c1-15(2)13-19(25)14-17(4)10-8-9-16(3)11-12-20-18(5)21(26)23(28-6)24(29-7)22(20)27/h10-11,13,19,25H,8-9,12,14H2,1-7H3/b16-11+,17-10+/t19-/m1/s1.
What are the key properties of 2-[(2E,6E,9S)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
2-[(2E,6E,9S)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 402.53 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,6E,9S)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 139589775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).