[9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate

C23H24O7 — CID 14565841

IUPAC[9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate
SMILESCC1=C2C(=O)C=C(CO)C2C2OC(=O)C(C)C2C(OC(=O)Cc2ccc(O)cc2)C1
InChIInChI=1S/C23H24O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,12,17,20-22,24-25H,7-8,10H2,1-2H3
InChIKeyICJJPTZLMALYBH-UHFFFAOYSA-N
MW412.44 g/mol
LogP1.86
Rot. Bonds4

About [9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate

[9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate (PubChem CID 14565841) has the molecular formula C23H24O7 and a molecular weight of 412.44 g/mol. Its IUPAC name is [9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate.

Molecular Properties

Compound Name[9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate
PubChem CID14565841
Molecular FormulaC23H24O7
Molecular Weight412.44 g/mol
Exact Mass412.15
IUPAC Name[9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate
SMILESCC1=C2C(=O)C=C(CO)C2C2OC(=O)C(C)C2C(OC(=O)Cc2ccc(O)cc2)C1
InChIInChI=1S/C23H24O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,12,17,20-22,24-25H,7-8,10H2,1-2H3
InChIKeyICJJPTZLMALYBH-UHFFFAOYSA-N
XLogP1.86
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate with MolForge

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Related Compounds

Diethyl (1R,2S,3R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 24752837
Lactupicrin
CID 174880
[9-(hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate
CID 3482908
Lactucopicrin
CID 174863
(4S,5S)-4-hydroxy-5-[(2R)-2-hydroxy-11-(4-hydroxyphenyl)-2-methylundecyl]-5-methyloxolan-2-one
CID 49831497
Benzeneacetic acid, 4-hydroxy-alpha-(4-hydroxyphenyl)-, butyl ester
CID 117006
(7S)-7-(4-hydroxyphenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
CID 154699922
4,4'-(5,6-Bis(ethylperoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl)diphenol
CID 11654757
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 155524389
Lactucain C
CID 6918760
7-Hydroxyenterolactone
CID 44559496
Ixerochinolide
CID 11176927

Frequently Asked Questions

What is the IUPAC name of [9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate?
The IUPAC name of [9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate (CID 14565841) is [9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate.
What is the SMILES notation for [9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate?
The canonical SMILES for [9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate is CC1=C2C(=O)C=C(CO)C2C2OC(=O)C(C)C2C(OC(=O)Cc2ccc(O)cc2)C1.
What is the InChIKey of [9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate?
The InChIKey is ICJJPTZLMALYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,12,17,20-22,24-25H,7-8,10H2,1-2H3.
What are the key properties of [9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate?
[9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate has a molecular weight of 412.44 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate is sourced from PubChem (CID 14565841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).