[6a-hydroxy-3-methoxy-4-(2-methoxy-2-oxoethyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-5-yl] 3-(4-hydroxyphenyl)prop-2-enoate

C20H24O8 — CID 72791632

IUPAC[6a-hydroxy-3-methoxy-4-(2-methoxy-2-oxoethyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-5-yl] 3-(4-hydroxyphenyl)prop-2-enoate
SMILESCOC(=O)CC1C(OC(=O)C=Cc2ccc(O)cc2)CC2(O)COC(OC)C12
InChIInChI=1S/C20H24O8/c1-25-17(23)9-14-15(10-20(24)11-27-19(26-2)18(14)20)28-16(22)8-5-12-3-6-13(21)7-4-12/h3-8,14-15,18-19,21,24H,9-11H2,1-2H3
InChIKeyQVKKLVIZYLLWGZ-UHFFFAOYSA-N
MW392.40 g/mol
LogP1.25
Rot. Bonds6

About [6a-hydroxy-3-methoxy-4-(2-methoxy-2-oxoethyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-5-yl] 3-(4-hydroxyphenyl)prop-2-enoate

[6a-hydroxy-3-methoxy-4-(2-methoxy-2-oxoethyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-5-yl] 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 72791632) has the molecular formula C20H24O8 and a molecular weight of 392.40 g/mol. Its IUPAC name is [6a-hydroxy-3-methoxy-4-(2-methoxy-2-oxoethyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-5-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[6a-hydroxy-3-methoxy-4-(2-methoxy-2-oxoethyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-5-yl] 3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID72791632
Molecular FormulaC20H24O8
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Name[6a-hydroxy-3-methoxy-4-(2-methoxy-2-oxoethyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-5-yl] 3-(4-hydroxyphenyl)prop-2-enoate
SMILESCOC(=O)CC1C(OC(=O)C=Cc2ccc(O)cc2)CC2(O)COC(OC)C12
InChIInChI=1S/C20H24O8/c1-25-17(23)9-14-15(10-20(24)11-27-19(26-2)18(14)20)28-16(22)8-5-12-3-6-13(21)7-4-12/h3-8,14-15,18-19,21,24H,9-11H2,1-2H3
InChIKeyQVKKLVIZYLLWGZ-UHFFFAOYSA-N
XLogP1.25
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [6a-hydroxy-3-methoxy-4-(2-methoxy-2-oxoethyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-5-yl] 3-(4-hydroxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[(1R,4S,6R,7R,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
CID 11393413
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 90478782
(1R,3S,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 163194814
(1S,3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 6453496
(1S,3S,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-propoxycyclohexane-1-carboxylic acid
CID 67758813
[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 89402377
[6-[3-(4-methoxyphenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-(4-methoxyphenyl)prop-2-enoate
CID 76745950
[(3aR,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 174261069
trans-(3R,5R)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 11411248
methyl (1R,5R,7S)-3-benzoyloxy-7-(hydroxymethyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate
CID 53245839
methyl 3-[4-[(4-hydroxyphenyl)methylideneamino]phenyl]prop-2-enoate
CID 170307380
oxan-2-yl 3-(4-hydroxyphenyl)prop-2-enoate
CID 77389680

Frequently Asked Questions

What is the IUPAC name of [6a-hydroxy-3-methoxy-4-(2-methoxy-2-oxoethyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-5-yl] 3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [6a-hydroxy-3-methoxy-4-(2-methoxy-2-oxoethyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-5-yl] 3-(4-hydroxyphenyl)prop-2-enoate (CID 72791632) is [6a-hydroxy-3-methoxy-4-(2-methoxy-2-oxoethyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-5-yl] 3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [6a-hydroxy-3-methoxy-4-(2-methoxy-2-oxoethyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-5-yl] 3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [6a-hydroxy-3-methoxy-4-(2-methoxy-2-oxoethyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-5-yl] 3-(4-hydroxyphenyl)prop-2-enoate is COC(=O)CC1C(OC(=O)C=Cc2ccc(O)cc2)CC2(O)COC(OC)C12.
What is the InChIKey of [6a-hydroxy-3-methoxy-4-(2-methoxy-2-oxoethyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-5-yl] 3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is QVKKLVIZYLLWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O8/c1-25-17(23)9-14-15(10-20(24)11-27-19(26-2)18(14)20)28-16(22)8-5-12-3-6-13(21)7-4-12/h3-8,14-15,18-19,21,24H,9-11H2,1-2H3.
What are the key properties of [6a-hydroxy-3-methoxy-4-(2-methoxy-2-oxoethyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-5-yl] 3-(4-hydroxyphenyl)prop-2-enoate?
[6a-hydroxy-3-methoxy-4-(2-methoxy-2-oxoethyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-5-yl] 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 392.40 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6a-hydroxy-3-methoxy-4-(2-methoxy-2-oxoethyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-5-yl] 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 72791632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).