3-(hydroxymethyl)-6-propan-2-yl-2-[(3,4,5-trimethoxyphenyl)methoxy]cyclohepta-2,4,6-trien-1-one

C21H26O6 — CID 10690810

IUPAC3-(hydroxymethyl)-6-propan-2-yl-2-[(3,4,5-trimethoxyphenyl)methoxy]cyclohepta-2,4,6-trien-1-one
SMILESCOc1cc(COc2c(CO)ccc(C(C)C)cc2=O)cc(OC)c1OC
InChIInChI=1S/C21H26O6/c1-13(2)15-6-7-16(11-22)20(17(23)10-15)27-12-14-8-18(24-3)21(26-5)19(9-14)25-4/h6-10,13,22H,11-12H2,1-5H3
InChIKeyDZWZFDWEOHQYBL-UHFFFAOYSA-N
MW374.43 g/mol
LogP3.27
Rot. Bonds8

About 3-(hydroxymethyl)-6-propan-2-yl-2-[(3,4,5-trimethoxyphenyl)methoxy]cyclohepta-2,4,6-trien-1-one

3-(hydroxymethyl)-6-propan-2-yl-2-[(3,4,5-trimethoxyphenyl)methoxy]cyclohepta-2,4,6-trien-1-one (PubChem CID 10690810) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is 3-(hydroxymethyl)-6-propan-2-yl-2-[(3,4,5-trimethoxyphenyl)methoxy]cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-6-propan-2-yl-2-[(3,4,5-trimethoxyphenyl)methoxy]cyclohepta-2,4,6-trien-1-one
PubChem CID10690810
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name3-(hydroxymethyl)-6-propan-2-yl-2-[(3,4,5-trimethoxyphenyl)methoxy]cyclohepta-2,4,6-trien-1-one
SMILESCOc1cc(COc2c(CO)ccc(C(C)C)cc2=O)cc(OC)c1OC
InChIInChI=1S/C21H26O6/c1-13(2)15-6-7-16(11-22)20(17(23)10-15)27-12-14-8-18(24-3)21(26-5)19(9-14)25-4/h6-10,13,22H,11-12H2,1-5H3
InChIKeyDZWZFDWEOHQYBL-UHFFFAOYSA-N
XLogP3.27
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(hydroxymethyl)-6-propan-2-yl-2-[(3,4,5-trimethoxyphenyl)methoxy]cyclohepta-2,4,6-trien-1-one with MolForge

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Related Compounds

3-hydroxy-2-methoxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 2755140
methyl 5-[[3-(hydroxymethyl)-4-methoxyphenyl]carbamoylamino]-2-[(4-propan-2-ylphenyl)methoxy]benzoate
CID 91147202
(2-methyl-5-propan-2-ylphenyl) 3-(3,4,5-trimethoxyphenyl)propanoate
CID 68873086
ethane;1-ethyl-2-methoxy-4-propan-2-ylbenzene
CID 166091157
4-[(3,4,5-trimethoxyphenyl)methoxy]aniline
CID 19626867
[3,4-dimethoxy-2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]methanol
CID 23044013
(3,4,5-trimethoxyphenyl)methoxymethanol
CID 167081635
2-(2-methoxy-4-propan-2-ylphenyl)acetamide
CID 82492357
[2-[(3,4-dimethoxyphenyl)methoxy]-3-fluorophenyl]methanol
CID 115956347
(1,5-dimethoxynaphthalen-2-yl)methanol
CID 117310761
1-ethyl-2,3-dimethoxy-5-propan-2-ylbenzene
CID 144562755
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 7948779

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-6-propan-2-yl-2-[(3,4,5-trimethoxyphenyl)methoxy]cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 3-(hydroxymethyl)-6-propan-2-yl-2-[(3,4,5-trimethoxyphenyl)methoxy]cyclohepta-2,4,6-trien-1-one (CID 10690810) is 3-(hydroxymethyl)-6-propan-2-yl-2-[(3,4,5-trimethoxyphenyl)methoxy]cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 3-(hydroxymethyl)-6-propan-2-yl-2-[(3,4,5-trimethoxyphenyl)methoxy]cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 3-(hydroxymethyl)-6-propan-2-yl-2-[(3,4,5-trimethoxyphenyl)methoxy]cyclohepta-2,4,6-trien-1-one is COc1cc(COc2c(CO)ccc(C(C)C)cc2=O)cc(OC)c1OC.
What is the InChIKey of 3-(hydroxymethyl)-6-propan-2-yl-2-[(3,4,5-trimethoxyphenyl)methoxy]cyclohepta-2,4,6-trien-1-one?
The InChIKey is DZWZFDWEOHQYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O6/c1-13(2)15-6-7-16(11-22)20(17(23)10-15)27-12-14-8-18(24-3)21(26-5)19(9-14)25-4/h6-10,13,22H,11-12H2,1-5H3.
What are the key properties of 3-(hydroxymethyl)-6-propan-2-yl-2-[(3,4,5-trimethoxyphenyl)methoxy]cyclohepta-2,4,6-trien-1-one?
3-(hydroxymethyl)-6-propan-2-yl-2-[(3,4,5-trimethoxyphenyl)methoxy]cyclohepta-2,4,6-trien-1-one has a molecular weight of 374.43 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-6-propan-2-yl-2-[(3,4,5-trimethoxyphenyl)methoxy]cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 10690810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).