8-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-hydroxy-6-methoxy-3-methyl-9H-carbazol-2-yl]-6-methoxy-3-methyl-9H-carbazol-1-ol

C48H56N2O4 — CID 101109692

IUPAC8-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-hydroxy-6-methoxy-3-methyl-9H-carbazol-2-yl]-6-methoxy-3-methyl-9H-carbazol-1-ol
SMILESCOc1cc(C/C=C(\C)CCC=C(C)C)c2[nH]c3c(O)c(-c4c(C)cc5c([nH]c6c(C/C=C(\C)CCC=C(C)C)cc(OC)cc65)c4O)c(C)cc3c2c1
InChIInChI=1S/C48H56N2O4/c1-27(2)13-11-15-29(5)17-19-33-23-35(53-9)25-39-37-21-31(7)41(47(51)45(37)49-43(33)39)42-32(8)22-38-40-26-36(54-10)24-34(44(40)50-46(38)48(42)52)20-18-30(6)16-12-14-28(3)4/h13-14,17-18,21-26,49-52H,11-12,15-16,19-20H2,1-10H3/b29-17+,30-18+
InChIKeyJNAVAKYDMARHMG-YAGSLNJISA-N
MW724.99 g/mol
LogP13.14
Rot. Bonds13

About 8-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-hydroxy-6-methoxy-3-methyl-9H-carbazol-2-yl]-6-methoxy-3-methyl-9H-carbazol-1-ol

8-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-hydroxy-6-methoxy-3-methyl-9H-carbazol-2-yl]-6-methoxy-3-methyl-9H-carbazol-1-ol (PubChem CID 101109692) has the molecular formula C48H56N2O4 and a molecular weight of 724.99 g/mol. Its IUPAC name is 8-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-hydroxy-6-methoxy-3-methyl-9H-carbazol-2-yl]-6-methoxy-3-methyl-9H-carbazol-1-ol.

Molecular Properties

Compound Name8-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-hydroxy-6-methoxy-3-methyl-9H-carbazol-2-yl]-6-methoxy-3-methyl-9H-carbazol-1-ol
PubChem CID101109692
Molecular FormulaC48H56N2O4
Molecular Weight724.99 g/mol
Exact Mass724.42
IUPAC Name8-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-hydroxy-6-methoxy-3-methyl-9H-carbazol-2-yl]-6-methoxy-3-methyl-9H-carbazol-1-ol
SMILESCOc1cc(C/C=C(\C)CCC=C(C)C)c2[nH]c3c(O)c(-c4c(C)cc5c([nH]c6c(C/C=C(\C)CCC=C(C)C)cc(OC)cc65)c4O)c(C)cc3c2c1
InChIInChI=1S/C48H56N2O4/c1-27(2)13-11-15-29(5)17-19-33-23-35(53-9)25-39-37-21-31(7)41(47(51)45(37)49-43(33)39)42-32(8)22-38-40-26-36(54-10)24-34(44(40)50-46(38)48(42)52)20-18-30(6)16-12-14-28(3)4/h13-14,17-18,21-26,49-52H,11-12,15-16,19-20H2,1-10H3/b29-17+,30-18+
InChIKeyJNAVAKYDMARHMG-YAGSLNJISA-N
XLogP13.14
TPSA90.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.99
LogP ≤ 513.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,7-dimethylocta-2,6-dienyl)-4-methoxyphenol
CID 586140
4-methoxy-5-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)benzene-1,3-diol
CID 72732382
2-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,4-diol
CID 74960803
3,4-dimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2-diol
CID 90355725
2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-6-methoxybenzene-1,4-diol
CID 50986202
2-[(2Z,6E,10E,14E,18Z)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-6-methoxybenzene-1,4-diol
CID 53481383
8-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-methoxy-3-methyl-9H-carbazol-2-ol
CID 15060943
8-(3,7-dimethylocta-2,6-dienyl)-7-methoxy-3-methyl-9H-carbazol-2-ol
CID 72744161
2-(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl)-4-methoxynaphthalen-1-ol
CID 162975214
[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxyphenyl] hydrogen sulfate
CID 56589442
(2E,5R,6E,10E,12R)-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-5,12-diol
CID 10836937
[3,4-dihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate
CID 162881002

Frequently Asked Questions

What is the IUPAC name of 8-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-hydroxy-6-methoxy-3-methyl-9H-carbazol-2-yl]-6-methoxy-3-methyl-9H-carbazol-1-ol?
The IUPAC name of 8-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-hydroxy-6-methoxy-3-methyl-9H-carbazol-2-yl]-6-methoxy-3-methyl-9H-carbazol-1-ol (CID 101109692) is 8-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-hydroxy-6-methoxy-3-methyl-9H-carbazol-2-yl]-6-methoxy-3-methyl-9H-carbazol-1-ol.
What is the SMILES notation for 8-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-hydroxy-6-methoxy-3-methyl-9H-carbazol-2-yl]-6-methoxy-3-methyl-9H-carbazol-1-ol?
The canonical SMILES for 8-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-hydroxy-6-methoxy-3-methyl-9H-carbazol-2-yl]-6-methoxy-3-methyl-9H-carbazol-1-ol is COc1cc(C/C=C(\C)CCC=C(C)C)c2[nH]c3c(O)c(-c4c(C)cc5c([nH]c6c(C/C=C(\C)CCC=C(C)C)cc(OC)cc65)c4O)c(C)cc3c2c1.
What is the InChIKey of 8-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-hydroxy-6-methoxy-3-methyl-9H-carbazol-2-yl]-6-methoxy-3-methyl-9H-carbazol-1-ol?
The InChIKey is JNAVAKYDMARHMG-YAGSLNJISA-N. The full InChI is InChI=1S/C48H56N2O4/c1-27(2)13-11-15-29(5)17-19-33-23-35(53-9)25-39-37-21-31(7)41(47(51)45(37)49-43(33)39)42-32(8)22-38-40-26-36(54-10)24-34(44(40)50-46(38)48(42)52)20-18-30(6)16-12-14-28(3)4/h13-14,17-18,21-26,49-52H,11-12,15-16,19-20H2,1-10H3/b29-17+,30-18+.
What are the key properties of 8-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-hydroxy-6-methoxy-3-methyl-9H-carbazol-2-yl]-6-methoxy-3-methyl-9H-carbazol-1-ol?
8-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-hydroxy-6-methoxy-3-methyl-9H-carbazol-2-yl]-6-methoxy-3-methyl-9H-carbazol-1-ol has a molecular weight of 724.99 g/mol, XLogP of 13.14, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-hydroxy-6-methoxy-3-methyl-9H-carbazol-2-yl]-6-methoxy-3-methyl-9H-carbazol-1-ol is sourced from PubChem (CID 101109692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).