2-(4-hydroxyphenyl)ethyl 1-methyl-3-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate

C24H30O12 — CID 14080684

IUPAC2-(4-hydroxyphenyl)ethyl 1-methyl-3-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate
SMILESCC1OC(=O)CC2C(C(=O)OCCc3ccc(O)cc3)=COC(OC3OC(CO)C(O)C(O)C3O)C12
InChIInChI=1S/C24H30O12/c1-11-18-14(8-17(27)34-11)15(22(31)32-7-6-12-2-4-13(26)5-3-12)10-33-23(18)36-24-21(30)20(29)19(28)16(9-25)35-24/h2-5,10-11,14,16,18-21,23-26,28-30H,6-9H2,1H3
InChIKeyRNOSRBVWKHBXEU-UHFFFAOYSA-N
MW510.49 g/mol
LogP-0.90
Rot. Bonds7

About 2-(4-hydroxyphenyl)ethyl 1-methyl-3-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate

2-(4-hydroxyphenyl)ethyl 1-methyl-3-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate (PubChem CID 14080684) has the molecular formula C24H30O12 and a molecular weight of 510.49 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)ethyl 1-methyl-3-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)ethyl 1-methyl-3-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate
PubChem CID14080684
Molecular FormulaC24H30O12
Molecular Weight510.49 g/mol
Exact Mass510.17
IUPAC Name2-(4-hydroxyphenyl)ethyl 1-methyl-3-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate
SMILESCC1OC(=O)CC2C(C(=O)OCCc3ccc(O)cc3)=COC(OC3OC(CO)C(O)C(O)C3O)C12
InChIInChI=1S/C24H30O12/c1-11-18-14(8-17(27)34-11)15(22(31)32-7-6-12-2-4-13(26)5-3-12)10-33-23(18)36-24-21(30)20(29)19(28)16(9-25)35-24/h2-5,10-11,14,16,18-21,23-26,28-30H,6-9H2,1H3
InChIKeyRNOSRBVWKHBXEU-UHFFFAOYSA-N
XLogP-0.90
TPSA181.44 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.49
LogP ≤ 5-0.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 2-(4-hydroxyphenyl)ethyl 1-methyl-3-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate with MolForge

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Related Compounds

2-(4-hydroxyphenyl)ethyl (1S,4aS,8R,8aR)-1-methyl-3-oxo-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate
CID 162859577
2-(3,4-dimethoxyphenyl)ethyl (1R,4aS,8S,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate
CID 23251785
2-(4-hydroxyphenyl)ethyl 1-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-methyl-6-oxo-4a,5,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 85392629
1-methyl-3-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylic acid
CID 56776284
(1S,4aR,8R,8aS)-1-methyl-3-oxo-8-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylic acid
CID 95225021
methyl 8-[6-[(2,5-dihydroxybenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-methyl-3-oxo-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate
CID 85219449
methyl 4-hydroxy-1,4,5-trimethyl-3,7-dioxo-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,8,8a,12,12a-hexahydropyrano[3,4-g][1,5]dioxecine-9-carboxylate
CID 162955593
2-(4-hydroxyphenyl)ethyl (1S,4aR,7R,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 95223091
2-(4-hydroxyphenyl)ethyl (4S,6S)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 162950772
methyl 7-methyl-6-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 11968402
2-(4-hydroxyphenyl)ethyl (4R,6R)-5-ethylidene-4-[2-oxo-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-6-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 162948768
methyl (4aS,8aS)-3-hydroxy-1-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate
CID 138107798

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)ethyl 1-methyl-3-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate?
The IUPAC name of 2-(4-hydroxyphenyl)ethyl 1-methyl-3-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate (CID 14080684) is 2-(4-hydroxyphenyl)ethyl 1-methyl-3-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate.
What is the SMILES notation for 2-(4-hydroxyphenyl)ethyl 1-methyl-3-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate?
The canonical SMILES for 2-(4-hydroxyphenyl)ethyl 1-methyl-3-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate is CC1OC(=O)CC2C(C(=O)OCCc3ccc(O)cc3)=COC(OC3OC(CO)C(O)C(O)C3O)C12.
What is the InChIKey of 2-(4-hydroxyphenyl)ethyl 1-methyl-3-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate?
The InChIKey is RNOSRBVWKHBXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O12/c1-11-18-14(8-17(27)34-11)15(22(31)32-7-6-12-2-4-13(26)5-3-12)10-33-23(18)36-24-21(30)20(29)19(28)16(9-25)35-24/h2-5,10-11,14,16,18-21,23-26,28-30H,6-9H2,1H3.
What are the key properties of 2-(4-hydroxyphenyl)ethyl 1-methyl-3-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate?
2-(4-hydroxyphenyl)ethyl 1-methyl-3-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate has a molecular weight of 510.49 g/mol, XLogP of -0.90, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)ethyl 1-methyl-3-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate is sourced from PubChem (CID 14080684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).