9-hydroxy-4-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one

C16H16O8 — CID 78122312

IUPAC9-hydroxy-4-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
SMILESCOc1cc(C=CC2OC3OC4C(O)C(=O)OC4C3O2)ccc1O
InChIInChI=1S/C16H16O8/c1-20-9-6-7(2-4-8(9)17)3-5-10-21-14-13-12(24-16(14)22-10)11(18)15(19)23-13/h2-6,10-14,16-18H,1H3
InChIKeyJJDUOKRTEXSKGU-UHFFFAOYSA-N
MW336.30 g/mol
LogP0.17
Rot. Bonds3

About 9-hydroxy-4-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one

9-hydroxy-4-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one (PubChem CID 78122312) has the molecular formula C16H16O8 and a molecular weight of 336.30 g/mol. Its IUPAC name is 9-hydroxy-4-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one.

Molecular Properties

Compound Name9-hydroxy-4-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
PubChem CID78122312
Molecular FormulaC16H16O8
Molecular Weight336.30 g/mol
Exact Mass336.08
IUPAC Name9-hydroxy-4-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
SMILESCOc1cc(C=CC2OC3OC4C(O)C(=O)OC4C3O2)ccc1O
InChIInChI=1S/C16H16O8/c1-20-9-6-7(2-4-8(9)17)3-5-10-21-14-13-12(24-16(14)22-10)11(18)15(19)23-13/h2-6,10-14,16-18H,1H3
InChIKeyJJDUOKRTEXSKGU-UHFFFAOYSA-N
XLogP0.17
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenyl]ethenyl]-2-methoxyphenol
CID 11406193
4-[(1E,3E)-4-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-2-methoxyphenol
CID 87643823
[(2S)-2-[(2R,3S,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163007566
3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 172694499
4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2-methoxyphenol
CID 10377070
ethane;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 145227199
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylhepta-1,6-diene-3,5-dione
CID 22402054
3,4-dimethoxybenzaldehyde;4-hydroxy-3-methoxybenzaldehyde
CID 174683420
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
CID 130345281
CID 130345281

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-4-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The IUPAC name of 9-hydroxy-4-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one (CID 78122312) is 9-hydroxy-4-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one.
What is the SMILES notation for 9-hydroxy-4-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The canonical SMILES for 9-hydroxy-4-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one is COc1cc(C=CC2OC3OC4C(O)C(=O)OC4C3O2)ccc1O.
What is the InChIKey of 9-hydroxy-4-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
The InChIKey is JJDUOKRTEXSKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O8/c1-20-9-6-7(2-4-8(9)17)3-5-10-21-14-13-12(24-16(14)22-10)11(18)15(19)23-13/h2-6,10-14,16-18H,1H3.
What are the key properties of 9-hydroxy-4-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one?
9-hydroxy-4-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one has a molecular weight of 336.30 g/mol, XLogP of 0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-4-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one is sourced from PubChem (CID 78122312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).