[2-[(2R,3S,4R,5R,6S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxyphenyl]methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate

C24H28O12 — CID 71533181

IUPAC[2-[(2R,3S,4R,5R,6S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxyphenyl]methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
SMILESCC(=O)OC[C@@H]1O[C@H](Oc2ccccc2COC(=O)C2(O)C=CCCC2=O)[C@@H](OC(C)=O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H28O12/c1-13(25)32-12-17-19(28)20(29)21(34-14(2)26)22(36-17)35-16-8-4-3-7-15(16)11-33-23(30)24(31)10-6-5-9-18(24)27/h3-4,6-8,10,17,19-22,28-29,31H,5,9,11-12H2,1-2H3/t17-,19-,20+,21-,22-,24?/m0/s1
InChIKeyPBXPZEIIIRXJCN-RSTXKSQBSA-N
MW508.48 g/mol
LogP-0.30
Rot. Bonds8

About [2-[(2R,3S,4R,5R,6S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxyphenyl]methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate

[2-[(2R,3S,4R,5R,6S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxyphenyl]methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate (PubChem CID 71533181) has the molecular formula C24H28O12 and a molecular weight of 508.48 g/mol. Its IUPAC name is [2-[(2R,3S,4R,5R,6S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxyphenyl]methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Name[2-[(2R,3S,4R,5R,6S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxyphenyl]methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
PubChem CID71533181
Molecular FormulaC24H28O12
Molecular Weight508.48 g/mol
Exact Mass508.16
IUPAC Name[2-[(2R,3S,4R,5R,6S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxyphenyl]methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
SMILESCC(=O)OC[C@@H]1O[C@H](Oc2ccccc2COC(=O)C2(O)C=CCCC2=O)[C@@H](OC(C)=O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H28O12/c1-13(25)32-12-17-19(28)20(29)21(34-14(2)26)22(36-17)35-16-8-4-3-7-15(16)11-33-23(30)24(31)10-6-5-9-18(24)27/h3-4,6-8,10,17,19-22,28-29,31H,5,9,11-12H2,1-2H3/t17-,19-,20+,21-,22-,24?/m0/s1
InChIKeyPBXPZEIIIRXJCN-RSTXKSQBSA-N
XLogP-0.30
TPSA175.12 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.48
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
CID 14048611
[2-[(2R,3S,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
CID 71533242
[3-hydroxy-2-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
CID 162952998
[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-[4-hydroxy-2-[[(1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl]oxymethyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 163026484
[2-[(2R,3R,5R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (9S)-5,6,9-trihydroxy-10-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9-carboxylate
CID 164724861
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 166998011
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 11209634
[4,5-diacetyloxy-6-(acetyloxymethyl)-2-[2-(acetyloxymethyl)phenoxy]oxan-3-yl] benzoate
CID 569209
[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-[2-(acetyloxymethyl)phenoxy]oxan-3-yl] benzoate
CID 101278650
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(bromomethyl)phenoxy]oxan-2-yl]methyl acetate
CID 132938749
[(3S,4S,6S)-5-acetyloxy-6-[2-(acetyloxymethyl)-4-tritiophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 163495145
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 14350773

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,3S,4R,5R,6S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxyphenyl]methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of [2-[(2R,3S,4R,5R,6S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxyphenyl]methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate (CID 71533181) is [2-[(2R,3S,4R,5R,6S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxyphenyl]methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for [2-[(2R,3S,4R,5R,6S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxyphenyl]methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for [2-[(2R,3S,4R,5R,6S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxyphenyl]methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate is CC(=O)OC[C@@H]1O[C@H](Oc2ccccc2COC(=O)C2(O)C=CCCC2=O)[C@@H](OC(C)=O)[C@H](O)[C@H]1O.
What is the InChIKey of [2-[(2R,3S,4R,5R,6S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxyphenyl]methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is PBXPZEIIIRXJCN-RSTXKSQBSA-N. The full InChI is InChI=1S/C24H28O12/c1-13(25)32-12-17-19(28)20(29)21(34-14(2)26)22(36-17)35-16-8-4-3-7-15(16)11-33-23(30)24(31)10-6-5-9-18(24)27/h3-4,6-8,10,17,19-22,28-29,31H,5,9,11-12H2,1-2H3/t17-,19-,20+,21-,22-,24?/m0/s1.
What are the key properties of [2-[(2R,3S,4R,5R,6S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxyphenyl]methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate?
[2-[(2R,3S,4R,5R,6S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxyphenyl]methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 508.48 g/mol, XLogP of -0.30, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,3S,4R,5R,6S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxyphenyl]methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 71533181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).