[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

C28H28O13 — CID 164724861

IUPAC[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
SMILESCC(=O)O[C@@H]1C(O)[C@@H](O)C(CO)O[C@@H]1Oc1ccccc1COC(=O)[C@@]1(O)C(=O)C2C=CC1c1c2ccc(O)c1O
InChIInChI=1S/C28H28O13/c1-12(30)39-24-23(34)22(33)19(10-29)41-26(24)40-18-5-3-2-4-13(18)11-38-27(36)28(37)16-8-6-15(25(28)35)14-7-9-17(31)21(32)20(14)16/h2-9,15-16,19,22-24,26,29,31-34,37H,10-11H2,1H3/t15?,16?,19?,22-,23?,24+,26-,28-/m0/s1
InChIKeyFDCJDIHIBOKWER-AKHAXODWSA-N
MW572.52 g/mol
LogP-0.36
Rot. Bonds7

About [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

[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 (PubChem CID 164724861) has the molecular formula C28H28O13 and a molecular weight of 572.52 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID164724861
Molecular FormulaC28H28O13
Molecular Weight572.52 g/mol
Exact Mass572.15
IUPAC Name[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
SMILESCC(=O)O[C@@H]1C(O)[C@@H](O)C(CO)O[C@@H]1Oc1ccccc1COC(=O)[C@@]1(O)C(=O)C2C=CC1c1c2ccc(O)c1O
InChIInChI=1S/C28H28O13/c1-12(30)39-24-23(34)22(33)19(10-29)41-26(24)40-18-5-3-2-4-13(18)11-38-27(36)28(37)16-8-6-15(25(28)35)14-7-9-17(31)21(32)20(14)16/h2-9,15-16,19,22-24,26,29,31-34,37H,10-11H2,1H3/t15?,16?,19?,22-,23?,24+,26-,28-/m0/s1
InChIKeyFDCJDIHIBOKWER-AKHAXODWSA-N
XLogP-0.36
TPSA209.51 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500572.52
LogP ≤ 5-0.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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
[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
[2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxyphenyl]methyl benzoate
CID 122396073
[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzoate
CID 162872558
3-O-[[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 10-O-[[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (3S,10S)-3,10-dihydroxy-4,9-dioxotricyclo[6.2.2.02,7]dodeca-5,11-diene-3,10-dicarboxylate
CID 172636381
trans-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (3R,5R)-3,5-diacetyloxy-1-hydroxy-4-[(E)-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylate
CID 164623311
[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 101406401
[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl] acetate
CID 67926222
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[8-(7-hydroxy-2-oxochromen-8-yl)-2-oxochromen-7-yl]oxyoxan-3-yl] acetate
CID 102036276
[(2S,3R,4S,5S,6R)-2-[2-[4-[2-(furan-2-yl)phenyl]butanoyl]-3-hydroxyphenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 67658778
[3-hydroxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
CID 162953000

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)O[C@@H]1C(O)[C@@H](O)C(CO)O[C@@H]1Oc1ccccc1COC(=O)[C@@]1(O)C(=O)C2C=CC1c1c2ccc(O)c1O.
What is the InChIKey of [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?
The InChIKey is FDCJDIHIBOKWER-AKHAXODWSA-N. The full InChI is InChI=1S/C28H28O13/c1-12(30)39-24-23(34)22(33)19(10-29)41-26(24)40-18-5-3-2-4-13(18)11-38-27(36)28(37)16-8-6-15(25(28)35)14-7-9-17(31)21(32)20(14)16/h2-9,15-16,19,22-24,26,29,31-34,37H,10-11H2,1H3/t15?,16?,19?,22-,23?,24+,26-,28-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 572.52 g/mol, XLogP of -0.36, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 164724861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).