2-[2-hydroxy-4-(hydroxymethyl)-6-methoxyphenyl]-2,6-dimethyl-5,6-dihydrocyclopenta[d][1,3]dioxol-4-one

C16H18O6 — CID 58178400

IUPAC2-[2-hydroxy-4-(hydroxymethyl)-6-methoxyphenyl]-2,6-dimethyl-5,6-dihydrocyclopenta[d][1,3]dioxol-4-one
SMILESCOc1cc(CO)cc(O)c1C1(C)OC2=C(O1)C(C)CC2=O
InChIInChI=1S/C16H18O6/c1-8-4-11(19)15-14(8)21-16(2,22-15)13-10(18)5-9(7-17)6-12(13)20-3/h5-6,8,17-18H,4,7H2,1-3H3
InChIKeyPBRNPLRUTIWLNN-UHFFFAOYSA-N
MW306.31 g/mol
LogP1.93
Rot. Bonds3

About 2-[2-hydroxy-4-(hydroxymethyl)-6-methoxyphenyl]-2,6-dimethyl-5,6-dihydrocyclopenta[d][1,3]dioxol-4-one

2-[2-hydroxy-4-(hydroxymethyl)-6-methoxyphenyl]-2,6-dimethyl-5,6-dihydrocyclopenta[d][1,3]dioxol-4-one (PubChem CID 58178400) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is 2-[2-hydroxy-4-(hydroxymethyl)-6-methoxyphenyl]-2,6-dimethyl-5,6-dihydrocyclopenta[d][1,3]dioxol-4-one.

Molecular Properties

Compound Name2-[2-hydroxy-4-(hydroxymethyl)-6-methoxyphenyl]-2,6-dimethyl-5,6-dihydrocyclopenta[d][1,3]dioxol-4-one
PubChem CID58178400
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name2-[2-hydroxy-4-(hydroxymethyl)-6-methoxyphenyl]-2,6-dimethyl-5,6-dihydrocyclopenta[d][1,3]dioxol-4-one
SMILESCOc1cc(CO)cc(O)c1C1(C)OC2=C(O1)C(C)CC2=O
InChIInChI=1S/C16H18O6/c1-8-4-11(19)15-14(8)21-16(2,22-15)13-10(18)5-9(7-17)6-12(13)20-3/h5-6,8,17-18H,4,7H2,1-3H3
InChIKeyPBRNPLRUTIWLNN-UHFFFAOYSA-N
XLogP1.93
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-4-(hydroxymethyl)-6-methoxyphenyl]-2,6-dimethyl-5,6-dihydrocyclopenta[d][1,3]dioxol-4-one?
The IUPAC name of 2-[2-hydroxy-4-(hydroxymethyl)-6-methoxyphenyl]-2,6-dimethyl-5,6-dihydrocyclopenta[d][1,3]dioxol-4-one (CID 58178400) is 2-[2-hydroxy-4-(hydroxymethyl)-6-methoxyphenyl]-2,6-dimethyl-5,6-dihydrocyclopenta[d][1,3]dioxol-4-one.
What is the SMILES notation for 2-[2-hydroxy-4-(hydroxymethyl)-6-methoxyphenyl]-2,6-dimethyl-5,6-dihydrocyclopenta[d][1,3]dioxol-4-one?
The canonical SMILES for 2-[2-hydroxy-4-(hydroxymethyl)-6-methoxyphenyl]-2,6-dimethyl-5,6-dihydrocyclopenta[d][1,3]dioxol-4-one is COc1cc(CO)cc(O)c1C1(C)OC2=C(O1)C(C)CC2=O.
What is the InChIKey of 2-[2-hydroxy-4-(hydroxymethyl)-6-methoxyphenyl]-2,6-dimethyl-5,6-dihydrocyclopenta[d][1,3]dioxol-4-one?
The InChIKey is PBRNPLRUTIWLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6/c1-8-4-11(19)15-14(8)21-16(2,22-15)13-10(18)5-9(7-17)6-12(13)20-3/h5-6,8,17-18H,4,7H2,1-3H3.
What are the key properties of 2-[2-hydroxy-4-(hydroxymethyl)-6-methoxyphenyl]-2,6-dimethyl-5,6-dihydrocyclopenta[d][1,3]dioxol-4-one?
2-[2-hydroxy-4-(hydroxymethyl)-6-methoxyphenyl]-2,6-dimethyl-5,6-dihydrocyclopenta[d][1,3]dioxol-4-one has a molecular weight of 306.31 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-4-(hydroxymethyl)-6-methoxyphenyl]-2,6-dimethyl-5,6-dihydrocyclopenta[d][1,3]dioxol-4-one is sourced from PubChem (CID 58178400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).