(3,4,5-trimethoxyphenyl)methyl 2,2-dimethyl-3,4-dihydrochromene-6-carboxylate

C22H26O6 — CID 68802601

IUPAC(3,4,5-trimethoxyphenyl)methyl 2,2-dimethyl-3,4-dihydrochromene-6-carboxylate
SMILESCOc1cc(COC(=O)c2ccc3c(c2)CCC(C)(C)O3)cc(OC)c1OC
InChIInChI=1S/C22H26O6/c1-22(2)9-8-15-12-16(6-7-17(15)28-22)21(23)27-13-14-10-18(24-3)20(26-5)19(11-14)25-4/h6-7,10-12H,8-9,13H2,1-5H3
InChIKeyVROBFHKBTZUZDW-UHFFFAOYSA-N
MW386.44 g/mol
LogP4.17
Rot. Bonds6

About (3,4,5-trimethoxyphenyl)methyl 2,2-dimethyl-3,4-dihydrochromene-6-carboxylate

(3,4,5-trimethoxyphenyl)methyl 2,2-dimethyl-3,4-dihydrochromene-6-carboxylate (PubChem CID 68802601) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is (3,4,5-trimethoxyphenyl)methyl 2,2-dimethyl-3,4-dihydrochromene-6-carboxylate.

Molecular Properties

Compound Name(3,4,5-trimethoxyphenyl)methyl 2,2-dimethyl-3,4-dihydrochromene-6-carboxylate
PubChem CID68802601
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name(3,4,5-trimethoxyphenyl)methyl 2,2-dimethyl-3,4-dihydrochromene-6-carboxylate
SMILESCOc1cc(COC(=O)c2ccc3c(c2)CCC(C)(C)O3)cc(OC)c1OC
InChIInChI=1S/C22H26O6/c1-22(2)9-8-15-12-16(6-7-17(15)28-22)21(23)27-13-14-10-18(24-3)20(26-5)19(11-14)25-4/h6-7,10-12H,8-9,13H2,1-5H3
InChIKeyVROBFHKBTZUZDW-UHFFFAOYSA-N
XLogP4.17
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3,4,5-trimethoxyphenyl)methyl 2,2-dimethyl-3,4-dihydrochromene-6-carboxylate?
The IUPAC name of (3,4,5-trimethoxyphenyl)methyl 2,2-dimethyl-3,4-dihydrochromene-6-carboxylate (CID 68802601) is (3,4,5-trimethoxyphenyl)methyl 2,2-dimethyl-3,4-dihydrochromene-6-carboxylate.
What is the SMILES notation for (3,4,5-trimethoxyphenyl)methyl 2,2-dimethyl-3,4-dihydrochromene-6-carboxylate?
The canonical SMILES for (3,4,5-trimethoxyphenyl)methyl 2,2-dimethyl-3,4-dihydrochromene-6-carboxylate is COc1cc(COC(=O)c2ccc3c(c2)CCC(C)(C)O3)cc(OC)c1OC.
What is the InChIKey of (3,4,5-trimethoxyphenyl)methyl 2,2-dimethyl-3,4-dihydrochromene-6-carboxylate?
The InChIKey is VROBFHKBTZUZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O6/c1-22(2)9-8-15-12-16(6-7-17(15)28-22)21(23)27-13-14-10-18(24-3)20(26-5)19(11-14)25-4/h6-7,10-12H,8-9,13H2,1-5H3.
What are the key properties of (3,4,5-trimethoxyphenyl)methyl 2,2-dimethyl-3,4-dihydrochromene-6-carboxylate?
(3,4,5-trimethoxyphenyl)methyl 2,2-dimethyl-3,4-dihydrochromene-6-carboxylate has a molecular weight of 386.44 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trimethoxyphenyl)methyl 2,2-dimethyl-3,4-dihydrochromene-6-carboxylate is sourced from PubChem (CID 68802601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).