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

C33H38O15 — CID 164623311

IUPACtrans-[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
SMILESCC(=O)O[C@@H]1CC(O)(C(=O)OCc2ccccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H](OC(C)=O)C1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C33H38O15/c1-18(35)44-23-14-33(42,15-24(45-19(2)36)30(23)48-26(37)13-12-20-8-4-3-5-9-20)32(41)43-17-21-10-6-7-11-22(21)46-31-29(40)28(39)27(38)25(16-34)47-31/h3-13,23-25,27-31,34,38-40,42H,14-17H2,1-2H3/b13-12+/t23-,24-,25-,27-,28+,29-,30?,31-,33?/m1/s1
InChIKeyHIJJVIHEEWLJED-ZAELAGGBSA-N
MW674.65 g/mol
LogP-0.08
Rot. Bonds11

About 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

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 (PubChem CID 164623311) has the molecular formula C33H38O15 and a molecular weight of 674.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrans-[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
PubChem CID164623311
Molecular FormulaC33H38O15
Molecular Weight674.65 g/mol
Exact Mass674.22
IUPAC Nametrans-[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
SMILESCC(=O)O[C@@H]1CC(O)(C(=O)OCc2ccccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H](OC(C)=O)C1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C33H38O15/c1-18(35)44-23-14-33(42,15-24(45-19(2)36)30(23)48-26(37)13-12-20-8-4-3-5-9-20)32(41)43-17-21-10-6-7-11-22(21)46-31-29(40)28(39)27(38)25(16-34)47-31/h3-13,23-25,27-31,34,38-40,42H,14-17H2,1-2H3/b13-12+/t23-,24-,25-,27-,28+,29-,30?,31-,33?/m1/s1
InChIKeyHIJJVIHEEWLJED-ZAELAGGBSA-N
XLogP-0.08
TPSA224.81 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.65
LogP ≤ 5-0.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-[3-methoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 11191791
[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
ethyl 3-[4-[[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenyl]prop-2-enoate
CID 91195732
[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-phenylprop-2-enoate
CID 162906793
[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-4-acetyloxy-3-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 45360089
2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
CID 10979933
[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 14311133
methyl (1R,4aS,6S,7S,7aS)-4a,7-dihydroxy-7-methyl-6-(3-phenylprop-2-enoyloxy)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 162888444
[(1S,4aS,5R,7S,7aR)-4a,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-5-yl] (E)-3-phenylprop-2-enoate
CID 10074460
[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 15939568
[5-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate
CID 23815413

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)O[C@@H]1CC(O)(C(=O)OCc2ccccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H](OC(C)=O)C1OC(=O)/C=C/c1ccccc1.
What is the InChIKey of 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?
The InChIKey is HIJJVIHEEWLJED-ZAELAGGBSA-N. The full InChI is InChI=1S/C33H38O15/c1-18(35)44-23-14-33(42,15-24(45-19(2)36)30(23)48-26(37)13-12-20-8-4-3-5-9-20)32(41)43-17-21-10-6-7-11-22(21)46-31-29(40)28(39)27(38)25(16-34)47-31/h3-13,23-25,27-31,34,38-40,42H,14-17H2,1-2H3/b13-12+/t23-,24-,25-,27-,28+,29-,30?,31-,33?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 674.65 g/mol, XLogP of -0.08, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164623311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).