1-[4,6-dihydroxy-3-(3-hydroxy-3-methylbutyl)-2-methoxyphenyl]ethanone

C14H20O5 — CID 11097542

IUPAC1-[4,6-dihydroxy-3-(3-hydroxy-3-methylbutyl)-2-methoxyphenyl]ethanone
SMILESCOc1c(CCC(C)(C)O)c(O)cc(O)c1C(C)=O
InChIInChI=1S/C14H20O5/c1-8(15)12-11(17)7-10(16)9(13(12)19-4)5-6-14(2,3)18/h7,16-18H,5-6H2,1-4H3
InChIKeyLDPQEKHINKEKFQ-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.01
Rot. Bonds5

About 1-[4,6-dihydroxy-3-(3-hydroxy-3-methylbutyl)-2-methoxyphenyl]ethanone

1-[4,6-dihydroxy-3-(3-hydroxy-3-methylbutyl)-2-methoxyphenyl]ethanone (PubChem CID 11097542) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-[4,6-dihydroxy-3-(3-hydroxy-3-methylbutyl)-2-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4,6-dihydroxy-3-(3-hydroxy-3-methylbutyl)-2-methoxyphenyl]ethanone
PubChem CID11097542
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name1-[4,6-dihydroxy-3-(3-hydroxy-3-methylbutyl)-2-methoxyphenyl]ethanone
SMILESCOc1c(CCC(C)(C)O)c(O)cc(O)c1C(C)=O
InChIInChI=1S/C14H20O5/c1-8(15)12-11(17)7-10(16)9(13(12)19-4)5-6-14(2,3)18/h7,16-18H,5-6H2,1-4H3
InChIKeyLDPQEKHINKEKFQ-UHFFFAOYSA-N
XLogP2.01
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4,6-dihydroxy-3-(3-hydroxy-3-methylbutyl)-2-methoxyphenyl]ethanone?
The IUPAC name of 1-[4,6-dihydroxy-3-(3-hydroxy-3-methylbutyl)-2-methoxyphenyl]ethanone (CID 11097542) is 1-[4,6-dihydroxy-3-(3-hydroxy-3-methylbutyl)-2-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4,6-dihydroxy-3-(3-hydroxy-3-methylbutyl)-2-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4,6-dihydroxy-3-(3-hydroxy-3-methylbutyl)-2-methoxyphenyl]ethanone is COc1c(CCC(C)(C)O)c(O)cc(O)c1C(C)=O.
What is the InChIKey of 1-[4,6-dihydroxy-3-(3-hydroxy-3-methylbutyl)-2-methoxyphenyl]ethanone?
The InChIKey is LDPQEKHINKEKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-8(15)12-11(17)7-10(16)9(13(12)19-4)5-6-14(2,3)18/h7,16-18H,5-6H2,1-4H3.
What are the key properties of 1-[4,6-dihydroxy-3-(3-hydroxy-3-methylbutyl)-2-methoxyphenyl]ethanone?
1-[4,6-dihydroxy-3-(3-hydroxy-3-methylbutyl)-2-methoxyphenyl]ethanone has a molecular weight of 268.31 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-dihydroxy-3-(3-hydroxy-3-methylbutyl)-2-methoxyphenyl]ethanone is sourced from PubChem (CID 11097542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).