1,4-dihydroxy-3-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]-6-oxabicyclo[3.2.1]octan-7-one

C16H18O7 — CID 123562286

IUPAC1,4-dihydroxy-3-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]-6-oxabicyclo[3.2.1]octan-7-one
SMILESO=C1OC2CC1(O)CC(OC(O)C=Cc1ccc(O)cc1)C2O
InChIInChI=1S/C16H18O7/c17-10-4-1-9(2-5-10)3-6-13(18)22-11-7-16(21)8-12(14(11)19)23-15(16)20/h1-6,11-14,17-19,21H,7-8H2
InChIKeyNPTFAUWKTRVIES-UHFFFAOYSA-N
MW322.31 g/mol
LogP-0.08
Rot. Bonds4

About 1,4-dihydroxy-3-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]-6-oxabicyclo[3.2.1]octan-7-one

1,4-dihydroxy-3-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]-6-oxabicyclo[3.2.1]octan-7-one (PubChem CID 123562286) has the molecular formula C16H18O7 and a molecular weight of 322.31 g/mol. Its IUPAC name is 1,4-dihydroxy-3-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]-6-oxabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name1,4-dihydroxy-3-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]-6-oxabicyclo[3.2.1]octan-7-one
PubChem CID123562286
Molecular FormulaC16H18O7
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Name1,4-dihydroxy-3-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]-6-oxabicyclo[3.2.1]octan-7-one
SMILESO=C1OC2CC1(O)CC(OC(O)C=Cc1ccc(O)cc1)C2O
InChIInChI=1S/C16H18O7/c17-10-4-1-9(2-5-10)3-6-13(18)22-11-7-16(21)8-12(14(11)19)23-15(16)20/h1-6,11-14,17-19,21H,7-8H2
InChIKeyNPTFAUWKTRVIES-UHFFFAOYSA-N
XLogP-0.08
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(1R,3R,4R,5R)-1,4-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 102210472
[(1R,4R)-1,4-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 123908502
(1S,3R,4R,5R)-1,3,4-trihydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 10125106
1,3-dihydroxy-4-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid
CID 123660845
[(1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 132502624
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-1-hydroxy-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoxy]cyclohexane-1-carboxylic acid
CID 155111984
[(1R,3R,4R,5R)-1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 132820707
(E,2S,3S)-3,5-bis(4-hydroxyphenyl)pent-4-ene-1,2-diol
CID 15558522
(2R,3R)-3,5-bis(4-hydroxyphenyl)pent-4-ene-1,2-diol
CID 162929249
(2S,3S)-3,5-bis(4-hydroxyphenyl)pent-4-ene-1,2-diol
CID 91558064
(1R,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoxy]cyclohexane-1-carboxylic acid
CID 162926018
(1R,4R,5R)-1,4-dihydroxy-3-[(E)-2-naphthalen-2-ylethenyl]-6-oxabicyclo[3.2.1]oct-2-en-7-one
CID 57409286

Frequently Asked Questions

What is the IUPAC name of 1,4-dihydroxy-3-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]-6-oxabicyclo[3.2.1]octan-7-one?
The IUPAC name of 1,4-dihydroxy-3-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]-6-oxabicyclo[3.2.1]octan-7-one (CID 123562286) is 1,4-dihydroxy-3-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]-6-oxabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for 1,4-dihydroxy-3-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]-6-oxabicyclo[3.2.1]octan-7-one?
The canonical SMILES for 1,4-dihydroxy-3-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]-6-oxabicyclo[3.2.1]octan-7-one is O=C1OC2CC1(O)CC(OC(O)C=Cc1ccc(O)cc1)C2O.
What is the InChIKey of 1,4-dihydroxy-3-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]-6-oxabicyclo[3.2.1]octan-7-one?
The InChIKey is NPTFAUWKTRVIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O7/c17-10-4-1-9(2-5-10)3-6-13(18)22-11-7-16(21)8-12(14(11)19)23-15(16)20/h1-6,11-14,17-19,21H,7-8H2.
What are the key properties of 1,4-dihydroxy-3-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]-6-oxabicyclo[3.2.1]octan-7-one?
1,4-dihydroxy-3-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]-6-oxabicyclo[3.2.1]octan-7-one has a molecular weight of 322.31 g/mol, XLogP of -0.08, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroxy-3-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]-6-oxabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 123562286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).