[3,5-diacetyloxy-2-[[10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] 3-phenylprop-2-enoate

C28H32O12 — CID 162819495

IUPAC[3,5-diacetyloxy-2-[[10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] 3-phenylprop-2-enoate
SMILESCC(=O)OC1C(C)OC(OC2C3C=COC(O)C3C3(CO)OC23)C(OC(C)=O)C1OC(=O)C=Cc1ccccc1
InChIInChI=1S/C28H32O12/c1-14-21(36-15(2)30)23(38-19(32)10-9-17-7-5-4-6-8-17)24(37-16(3)31)27(35-14)39-22-18-11-12-34-26(33)20(18)28(13-29)25(22)40-28/h4-12,14,18,20-27,29,33H,13H2,1-3H3
InChIKeyIDAIKLBZYZJEHE-UHFFFAOYSA-N
MW560.55 g/mol
LogP0.84
Rot. Bonds8

About [3,5-diacetyloxy-2-[[10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] 3-phenylprop-2-enoate

[3,5-diacetyloxy-2-[[10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] 3-phenylprop-2-enoate (PubChem CID 162819495) has the molecular formula C28H32O12 and a molecular weight of 560.55 g/mol. Its IUPAC name is [3,5-diacetyloxy-2-[[10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[3,5-diacetyloxy-2-[[10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] 3-phenylprop-2-enoate
PubChem CID162819495
Molecular FormulaC28H32O12
Molecular Weight560.55 g/mol
Exact Mass560.19
IUPAC Name[3,5-diacetyloxy-2-[[10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] 3-phenylprop-2-enoate
SMILESCC(=O)OC1C(C)OC(OC2C3C=COC(O)C3C3(CO)OC23)C(OC(C)=O)C1OC(=O)C=Cc1ccccc1
InChIInChI=1S/C28H32O12/c1-14-21(36-15(2)30)23(38-19(32)10-9-17-7-5-4-6-8-17)24(37-16(3)31)27(35-14)39-22-18-11-12-34-26(33)20(18)28(13-29)25(22)40-28/h4-12,14,18,20-27,29,33H,13H2,1-3H3
InChIKeyIDAIKLBZYZJEHE-UHFFFAOYSA-N
XLogP0.84
TPSA159.58 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.55
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5S,6S)-3,5-diacetyloxy-2-[[(1S,2S,4S,5S,6R,10R)-10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (Z)-3-(4-methoxyphenyl)prop-2-enoate
CID 162835147
[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] 3-phenylprop-2-enoate
CID 163013637
[(2S,3S,4R,5R)-5-acetyloxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate
CID 162817089
[(2R,3S,4S,5S,6S)-4-acetyloxy-5-hydroxy-6-[[(2S,4S,5S,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate
CID 10508744
[4-acetyloxy-5-hydroxy-2-[[2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-3-yl] 3-phenylprop-2-enoate
CID 74105560
[(1S,2S,4S,5S,6R,10S)-10-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 23243275
[4,5-dihydroxy-2-[[2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-3-yl] 3-phenylprop-2-enoate
CID 74155560
[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 162875647
[(2S,3R,4R,5S,6S)-4-acetyloxy-5-hydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-3-yl] 3-(4-methoxyphenyl)prop-2-enoate
CID 162949502
[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
CID 100989583
[5-hydroxy-6-[[2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 75061235
[5-acetyloxy-3-hydroxy-2-methyl-6-[[10-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]oxan-4-yl] 3-phenylprop-2-enoate
CID 163011381

Frequently Asked Questions

What is the IUPAC name of [3,5-diacetyloxy-2-[[10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] 3-phenylprop-2-enoate?
The IUPAC name of [3,5-diacetyloxy-2-[[10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] 3-phenylprop-2-enoate (CID 162819495) is [3,5-diacetyloxy-2-[[10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] 3-phenylprop-2-enoate.
What is the SMILES notation for [3,5-diacetyloxy-2-[[10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] 3-phenylprop-2-enoate?
The canonical SMILES for [3,5-diacetyloxy-2-[[10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] 3-phenylprop-2-enoate is CC(=O)OC1C(C)OC(OC2C3C=COC(O)C3C3(CO)OC23)C(OC(C)=O)C1OC(=O)C=Cc1ccccc1.
What is the InChIKey of [3,5-diacetyloxy-2-[[10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] 3-phenylprop-2-enoate?
The InChIKey is IDAIKLBZYZJEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O12/c1-14-21(36-15(2)30)23(38-19(32)10-9-17-7-5-4-6-8-17)24(37-16(3)31)27(35-14)39-22-18-11-12-34-26(33)20(18)28(13-29)25(22)40-28/h4-12,14,18,20-27,29,33H,13H2,1-3H3.
What are the key properties of [3,5-diacetyloxy-2-[[10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] 3-phenylprop-2-enoate?
[3,5-diacetyloxy-2-[[10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] 3-phenylprop-2-enoate has a molecular weight of 560.55 g/mol, XLogP of 0.84, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-diacetyloxy-2-[[10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 162819495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).