[(E)-3-phenylprop-2-enyl] (5R,6S,7R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate

C31H32O9 — CID 45484203

IUPAC[(E)-3-phenylprop-2-enyl] (5R,6S,7R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@@H](CO)[C@H]2C(=O)OC/C=C/c2ccccc2)OCO4)cc(OC)c1OC
InChIInChI=1S/C31H32O9/c1-35-25-12-19(13-26(36-2)30(25)37-3)27-20-14-23-24(40-17-39-23)15-21(20)29(33)22(16-32)28(27)31(34)38-11-7-10-18-8-5-4-6-9-18/h4-10,12-15,22,27-29,32-33H,11,16-17H2,1-3H3/b10-7+/t22-,27+,28+,29-/m0/s1
InChIKeyYJIWRDMQVJJYHL-HPQSZNKVSA-N
MW548.59 g/mol
LogP4.10
Rot. Bonds9

About [(E)-3-phenylprop-2-enyl] (5R,6S,7R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate

[(E)-3-phenylprop-2-enyl] (5R,6S,7R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate (PubChem CID 45484203) has the molecular formula C31H32O9 and a molecular weight of 548.59 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] (5R,6S,7R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] (5R,6S,7R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate
PubChem CID45484203
Molecular FormulaC31H32O9
Molecular Weight548.59 g/mol
Exact Mass548.20
IUPAC Name[(E)-3-phenylprop-2-enyl] (5R,6S,7R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@@H](CO)[C@H]2C(=O)OC/C=C/c2ccccc2)OCO4)cc(OC)c1OC
InChIInChI=1S/C31H32O9/c1-35-25-12-19(13-26(36-2)30(25)37-3)27-20-14-23-24(40-17-39-23)15-21(20)29(33)22(16-32)28(27)31(34)38-11-7-10-18-8-5-4-6-9-18/h4-10,12-15,22,27-29,32-33H,11,16-17H2,1-3H3/b10-7+/t22-,27+,28+,29-/m0/s1
InChIKeyYJIWRDMQVJJYHL-HPQSZNKVSA-N
XLogP4.10
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.59
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(E)-3-phenylprop-2-enyl] (5R,6S,7R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate with MolForge

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Related Compounds

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(5R,5aS,8aR,9R)-5,8,8a,9-Tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one
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beta-peltatin A methyl ether
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Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] (5R,6S,7R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] (5R,6S,7R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate (CID 45484203) is [(E)-3-phenylprop-2-enyl] (5R,6S,7R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] (5R,6S,7R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] (5R,6S,7R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate is COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@@H](CO)[C@H]2C(=O)OC/C=C/c2ccccc2)OCO4)cc(OC)c1OC.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] (5R,6S,7R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate?
The InChIKey is YJIWRDMQVJJYHL-HPQSZNKVSA-N. The full InChI is InChI=1S/C31H32O9/c1-35-25-12-19(13-26(36-2)30(25)37-3)27-20-14-23-24(40-17-39-23)15-21(20)29(33)22(16-32)28(27)31(34)38-11-7-10-18-8-5-4-6-9-18/h4-10,12-15,22,27-29,32-33H,11,16-17H2,1-3H3/b10-7+/t22-,27+,28+,29-/m0/s1.
What are the key properties of [(E)-3-phenylprop-2-enyl] (5R,6S,7R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate?
[(E)-3-phenylprop-2-enyl] (5R,6S,7R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate has a molecular weight of 548.59 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] (5R,6S,7R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate is sourced from PubChem (CID 45484203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).