1,2,3-Trimethoxy-4,7,12-trimethyl-9-propan-2-ylbenzo[a]heptalene

C25H30O3 — CID 12109974

IUPAC1,2,3-trimethoxy-4,7,12-trimethyl-9-propan-2-ylbenzo[a]heptalene
SMILESCC1=CC=C2C(=C(C(=C(C2=C3C1=CC(=CC=C3C)C(C)C)OC)OC)OC)C
InChIInChI=1S/C25H30O3/c1-14(2)18-11-9-16(4)21-20(13-18)15(3)10-12-19-17(5)23(26-6)25(28-8)24(27-7)22(19)21/h9-14H,1-8H3
InChIKeyJKLFPNNARZNHHP-UHFFFAOYSA-N
MW378.50 g/mol
LogP3.40
Rot. Bonds4

About 1,2,3-Trimethoxy-4,7,12-trimethyl-9-propan-2-ylbenzo[a]heptalene

1,2,3-Trimethoxy-4,7,12-trimethyl-9-propan-2-ylbenzo[a]heptalene (PubChem CID 12109974) has the molecular formula C25H30O3 and a molecular weight of 378.50 g/mol. Its IUPAC name is 1,2,3-trimethoxy-4,7,12-trimethyl-9-propan-2-ylbenzo[a]heptalene.

Molecular Properties

Compound Name1,2,3-Trimethoxy-4,7,12-trimethyl-9-propan-2-ylbenzo[a]heptalene
PubChem CID12109974
Molecular FormulaC25H30O3
Molecular Weight378.50 g/mol
Exact Mass378.22
IUPAC Name1,2,3-trimethoxy-4,7,12-trimethyl-9-propan-2-ylbenzo[a]heptalene
SMILESCC1=CC=C2C(=C(C(=C(C2=C3C1=CC(=CC=C3C)C(C)C)OC)OC)OC)C
InChIInChI=1S/C25H30O3/c1-14(2)18-11-9-16(4)21-20(13-18)15(3)10-12-19-17(5)23(26-6)25(28-8)24(27-7)22(19)21/h9-14H,1-8H3
InChIKeyJKLFPNNARZNHHP-UHFFFAOYSA-N
XLogP3.40
TPSA27.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity954

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,2,3,9,10-Pentamethoxybenzo[a]heptalene
CID 15241078
2,4-Dimethoxy-7,12-dimethyl-9-propan-2-ylbenzo[a]heptalene
CID 11244547
1,3-Dimethoxy-4,7,12-trimethyl-9-propan-2-ylbenzo[a]heptalene
CID 12109972
1,3-Dimethoxy-4,7,12-trimethyl-9-propan-2-ylbenzo[a]heptalen-2-ol
CID 12109973
2,4-Dimethoxy-8,10,12-trimethylbenzo[a]heptalene
CID 101721111
2,4-Dimethoxy-7,8,10,12-tetramethylbenzo[a]heptalene
CID 101721112
1,2,6-Trimethoxy-4-methylcyclohexa-1,3-diene
CID 69485387
1-Ethyl-4,5-dimethoxycyclohexa-1,3-diene
CID 117755078
1,2,3-Trimethoxy-5-prop-2-enylcyclohexa-1,3-diene
CID 123306519
14,15-Dimethoxytricyclo[9.4.0.02,7]pentadeca-1,3,5,7,9,11,13-heptaene
CID 141501642
1,6-Dimethoxy-6-methyl-3-propylcyclohexa-1,3-diene;ethane
CID 142112350
ethane;(5Z,6E)-1-(2-ethoxyethoxy)-5,6-di(ethylidene)-4-methylcyclohexa-1,3-diene
CID 143504986

Frequently Asked Questions

What is the IUPAC name of 1,2,3-Trimethoxy-4,7,12-trimethyl-9-propan-2-ylbenzo[a]heptalene?
The IUPAC name of 1,2,3-Trimethoxy-4,7,12-trimethyl-9-propan-2-ylbenzo[a]heptalene (CID 12109974) is 1,2,3-trimethoxy-4,7,12-trimethyl-9-propan-2-ylbenzo[a]heptalene.
What is the SMILES notation for 1,2,3-Trimethoxy-4,7,12-trimethyl-9-propan-2-ylbenzo[a]heptalene?
The canonical SMILES for 1,2,3-Trimethoxy-4,7,12-trimethyl-9-propan-2-ylbenzo[a]heptalene is CC1=CC=C2C(=C(C(=C(C2=C3C1=CC(=CC=C3C)C(C)C)OC)OC)OC)C.
What is the InChIKey of 1,2,3-Trimethoxy-4,7,12-trimethyl-9-propan-2-ylbenzo[a]heptalene?
The InChIKey is JKLFPNNARZNHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O3/c1-14(2)18-11-9-16(4)21-20(13-18)15(3)10-12-19-17(5)23(26-6)25(28-8)24(27-7)22(19)21/h9-14H,1-8H3.
What are the key properties of 1,2,3-Trimethoxy-4,7,12-trimethyl-9-propan-2-ylbenzo[a]heptalene?
1,2,3-Trimethoxy-4,7,12-trimethyl-9-propan-2-ylbenzo[a]heptalene has a molecular weight of 378.50 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-Trimethoxy-4,7,12-trimethyl-9-propan-2-ylbenzo[a]heptalene is sourced from PubChem (CID 12109974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).