3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(2S)-6-hydroxy-8-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-5-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione

C34H42O6 — CID 163015087

IUPAC3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(2S)-6-hydroxy-8-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-5-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(c2c(O)cc(OC)c3c2C=C[C@](C)(CCC=C(C)C)O3)=C(C/C=C(\C)CCC=C(C)C)C1=O
InChIInChI=1S/C34H42O6/c1-21(2)11-9-13-23(5)14-15-24-30(26(35)19-28(38-7)32(24)37)31-25-16-18-34(6,17-10-12-22(3)4)40-33(25)29(39-8)20-27(31)36/h11-12,14,16,18-20,36H,9-10,13,15,17H2,1-8H3/b23-14+/t34-/m0/s1
InChIKeyAORYWSYWEOYHNS-PUTAPQLPSA-N
MW546.70 g/mol
LogP7.83
Rot. Bonds11

About 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(2S)-6-hydroxy-8-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-5-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(2S)-6-hydroxy-8-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-5-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 163015087) has the molecular formula C34H42O6 and a molecular weight of 546.70 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(2S)-6-hydroxy-8-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-5-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(2S)-6-hydroxy-8-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-5-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID163015087
Molecular FormulaC34H42O6
Molecular Weight546.70 g/mol
Exact Mass546.30
IUPAC Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(2S)-6-hydroxy-8-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-5-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(c2c(O)cc(OC)c3c2C=C[C@](C)(CCC=C(C)C)O3)=C(C/C=C(\C)CCC=C(C)C)C1=O
InChIInChI=1S/C34H42O6/c1-21(2)11-9-13-23(5)14-15-24-30(26(35)19-28(38-7)32(24)37)31-25-16-18-34(6,17-10-12-22(3)4)40-33(25)29(39-8)20-27(31)36/h11-12,14,16,18-20,36H,9-10,13,15,17H2,1-8H3/b23-14+/t34-/m0/s1
InChIKeyAORYWSYWEOYHNS-PUTAPQLPSA-N
XLogP7.83
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.70
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(2S)-6-hydroxy-8-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-5-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione with MolForge

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Related Compounds

(2R)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxy-8-methyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one
CID 155537241
4,11-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4,11-dimethyl-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),5,8(13),9,14,16-heptaene
CID 162664301
1-[5,7-dimethoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]ethanone
CID 126659202
1-[7-hydroxy-5-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-3-phenylprop-2-en-1-one
CID 5256732
(3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-6,11-dihydroxy-3-methylpyrano[2,3-c]xanthen-7-one
CID 163049542
(2R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylic acid
CID 11696381
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-8-[2-(4-hydroxyphenyl)ethyl]-2-methyl-9H-pyrano[2,3-e]isoindol-7-one
CID 135021396
ethyl (2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylate
CID 101265973
2-[(E)-8-hydroxy-4,8-dimethylnon-3-enyl]-5-methoxy-2,7-dimethylchromen-8-ol
CID 171347162
2-methoxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione
CID 11724955
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-(methoxymethoxy)-8-[2-[4-(methoxymethoxy)phenyl]ethyl]-2-methyl-9H-pyrano[2,3-e]isoindol-7-one
CID 135021302
(2R,8R)-5-hydroxy-2-(7-hydroxy-2,2-dimethylchromen-6-yl)-8-methyl-8-(4-methylpent-3-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one
CID 162972670

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(2S)-6-hydroxy-8-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-5-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(2S)-6-hydroxy-8-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-5-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione (CID 163015087) is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(2S)-6-hydroxy-8-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-5-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(2S)-6-hydroxy-8-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-5-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(2S)-6-hydroxy-8-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-5-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione is COC1=CC(=O)C(c2c(O)cc(OC)c3c2C=C[C@](C)(CCC=C(C)C)O3)=C(C/C=C(\C)CCC=C(C)C)C1=O.
What is the InChIKey of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(2S)-6-hydroxy-8-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-5-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is AORYWSYWEOYHNS-PUTAPQLPSA-N. The full InChI is InChI=1S/C34H42O6/c1-21(2)11-9-13-23(5)14-15-24-30(26(35)19-28(38-7)32(24)37)31-25-16-18-34(6,17-10-12-22(3)4)40-33(25)29(39-8)20-27(31)36/h11-12,14,16,18-20,36H,9-10,13,15,17H2,1-8H3/b23-14+/t34-/m0/s1.
What are the key properties of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(2S)-6-hydroxy-8-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-5-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione?
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(2S)-6-hydroxy-8-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-5-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 546.70 g/mol, XLogP of 7.83, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(2S)-6-hydroxy-8-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-5-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 163015087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).