6,7-bis[2-methoxy-2-(3,4,5-trimethoxyphenyl)ethyl]-1,2,3,4-tetrahydrochrysene

C42H48O8 — CID 175284111

IUPAC6,7-bis[2-methoxy-2-(3,4,5-trimethoxyphenyl)ethyl]-1,2,3,4-tetrahydrochrysene
SMILESCOc1cc(C(Cc2cccc3c2c(CC(OC)c2cc(OC)c(OC)c(OC)c2)cc2c4c(ccc23)CCCC4)OC)cc(OC)c1OC
InChIInChI=1S/C42H48O8/c1-43-34(27-20-36(45-3)41(49-7)37(21-27)46-4)19-26-13-11-15-32-31-17-16-25-12-9-10-14-30(25)33(31)18-29(40(26)32)24-35(44-2)28-22-38(47-5)42(50-8)39(23-28)48-6/h11,13,15-18,20-23,34-35H,9-10,12,14,19,24H2,1-8H3
InChIKeyDUQSDDTVMFGMKL-UHFFFAOYSA-N
MW680.84 g/mol
LogP8.78
Rot. Bonds14

About 6,7-bis[2-methoxy-2-(3,4,5-trimethoxyphenyl)ethyl]-1,2,3,4-tetrahydrochrysene

6,7-bis[2-methoxy-2-(3,4,5-trimethoxyphenyl)ethyl]-1,2,3,4-tetrahydrochrysene (PubChem CID 175284111) has the molecular formula C42H48O8 and a molecular weight of 680.84 g/mol. Its IUPAC name is 6,7-bis[2-methoxy-2-(3,4,5-trimethoxyphenyl)ethyl]-1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name6,7-bis[2-methoxy-2-(3,4,5-trimethoxyphenyl)ethyl]-1,2,3,4-tetrahydrochrysene
PubChem CID175284111
Molecular FormulaC42H48O8
Molecular Weight680.84 g/mol
Exact Mass680.33
IUPAC Name6,7-bis[2-methoxy-2-(3,4,5-trimethoxyphenyl)ethyl]-1,2,3,4-tetrahydrochrysene
SMILESCOc1cc(C(Cc2cccc3c2c(CC(OC)c2cc(OC)c(OC)c(OC)c2)cc2c4c(ccc23)CCCC4)OC)cc(OC)c1OC
InChIInChI=1S/C42H48O8/c1-43-34(27-20-36(45-3)41(49-7)37(21-27)46-4)19-26-13-11-15-32-31-17-16-25-12-9-10-14-30(25)33(31)18-29(40(26)32)24-35(44-2)28-22-38(47-5)42(50-8)39(23-28)48-6/h11,13,15-18,20-23,34-35H,9-10,12,14,19,24H2,1-8H3
InChIKeyDUQSDDTVMFGMKL-UHFFFAOYSA-N
XLogP8.78
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.84
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-bis[2-methoxy-2-(3,4,5-trimethoxyphenyl)ethyl]-1,2,3,4-tetrahydrochrysene?
The IUPAC name of 6,7-bis[2-methoxy-2-(3,4,5-trimethoxyphenyl)ethyl]-1,2,3,4-tetrahydrochrysene (CID 175284111) is 6,7-bis[2-methoxy-2-(3,4,5-trimethoxyphenyl)ethyl]-1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 6,7-bis[2-methoxy-2-(3,4,5-trimethoxyphenyl)ethyl]-1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 6,7-bis[2-methoxy-2-(3,4,5-trimethoxyphenyl)ethyl]-1,2,3,4-tetrahydrochrysene is COc1cc(C(Cc2cccc3c2c(CC(OC)c2cc(OC)c(OC)c(OC)c2)cc2c4c(ccc23)CCCC4)OC)cc(OC)c1OC.
What is the InChIKey of 6,7-bis[2-methoxy-2-(3,4,5-trimethoxyphenyl)ethyl]-1,2,3,4-tetrahydrochrysene?
The InChIKey is DUQSDDTVMFGMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48O8/c1-43-34(27-20-36(45-3)41(49-7)37(21-27)46-4)19-26-13-11-15-32-31-17-16-25-12-9-10-14-30(25)33(31)18-29(40(26)32)24-35(44-2)28-22-38(47-5)42(50-8)39(23-28)48-6/h11,13,15-18,20-23,34-35H,9-10,12,14,19,24H2,1-8H3.
What are the key properties of 6,7-bis[2-methoxy-2-(3,4,5-trimethoxyphenyl)ethyl]-1,2,3,4-tetrahydrochrysene?
6,7-bis[2-methoxy-2-(3,4,5-trimethoxyphenyl)ethyl]-1,2,3,4-tetrahydrochrysene has a molecular weight of 680.84 g/mol, XLogP of 8.78, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis[2-methoxy-2-(3,4,5-trimethoxyphenyl)ethyl]-1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 175284111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).