1-[3,5-dihydroxy-7-methoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]ethanone

C19H26O5 — CID 132577454

IUPAC1-[3,5-dihydroxy-7-methoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]ethanone
SMILESCOc1c(CC=C(C)C)c2c(c(O)c1C(C)=O)CC(O)C(C)(C)O2
InChIInChI=1S/C19H26O5/c1-10(2)7-8-12-17-13(9-14(21)19(4,5)24-17)16(22)15(11(3)20)18(12)23-6/h7,14,21-22H,8-9H2,1-6H3
InChIKeyYYILJYJMZWIEQM-UHFFFAOYSA-N
MW334.41 g/mol
LogP3.19
Rot. Bonds4

About 1-[3,5-dihydroxy-7-methoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]ethanone

1-[3,5-dihydroxy-7-methoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]ethanone (PubChem CID 132577454) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is 1-[3,5-dihydroxy-7-methoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]ethanone.

Molecular Properties

Compound Name1-[3,5-dihydroxy-7-methoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]ethanone
PubChem CID132577454
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name1-[3,5-dihydroxy-7-methoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]ethanone
SMILESCOc1c(CC=C(C)C)c2c(c(O)c1C(C)=O)CC(O)C(C)(C)O2
InChIInChI=1S/C19H26O5/c1-10(2)7-8-12-17-13(9-14(21)19(4,5)24-17)16(22)15(11(3)20)18(12)23-6/h7,14,21-22H,8-9H2,1-6H3
InChIKeyYYILJYJMZWIEQM-UHFFFAOYSA-N
XLogP3.19
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dihydroxy-7-methoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]ethanone?
The IUPAC name of 1-[3,5-dihydroxy-7-methoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]ethanone (CID 132577454) is 1-[3,5-dihydroxy-7-methoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]ethanone.
What is the SMILES notation for 1-[3,5-dihydroxy-7-methoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]ethanone?
The canonical SMILES for 1-[3,5-dihydroxy-7-methoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]ethanone is COc1c(CC=C(C)C)c2c(c(O)c1C(C)=O)CC(O)C(C)(C)O2.
What is the InChIKey of 1-[3,5-dihydroxy-7-methoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]ethanone?
The InChIKey is YYILJYJMZWIEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O5/c1-10(2)7-8-12-17-13(9-14(21)19(4,5)24-17)16(22)15(11(3)20)18(12)23-6/h7,14,21-22H,8-9H2,1-6H3.
What are the key properties of 1-[3,5-dihydroxy-7-methoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]ethanone?
1-[3,5-dihydroxy-7-methoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]ethanone has a molecular weight of 334.41 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dihydroxy-7-methoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]ethanone is sourced from PubChem (CID 132577454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).