ethyl (1S,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylate

C19H24O9 — CID 162973012

IUPACethyl (1S,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@]1(O)C[C@@H](O)[C@H](O)[C@H](OC(=O)C=Cc2ccc(O)c(OC)c2)C1
InChIInChI=1S/C19H24O9/c1-3-27-18(24)19(25)9-13(21)17(23)15(10-19)28-16(22)7-5-11-4-6-12(20)14(8-11)26-2/h4-8,13,15,17,20-21,23,25H,3,9-10H2,1-2H3/t13-,15-,17+,19+/m1/s1
InChIKeyRSAGVEOPIVWXRD-OVLVRJBISA-N
MW396.39 g/mol
LogP0.14
Rot. Bonds6

About ethyl (1S,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylate

ethyl (1S,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylate (PubChem CID 162973012) has the molecular formula C19H24O9 and a molecular weight of 396.39 g/mol. Its IUPAC name is ethyl (1S,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylate
PubChem CID162973012
Molecular FormulaC19H24O9
Molecular Weight396.39 g/mol
Exact Mass396.14
IUPAC Nameethyl (1S,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@]1(O)C[C@@H](O)[C@H](O)[C@H](OC(=O)C=Cc2ccc(O)c(OC)c2)C1
InChIInChI=1S/C19H24O9/c1-3-27-18(24)19(25)9-13(21)17(23)15(10-19)28-16(22)7-5-11-4-6-12(20)14(8-11)26-2/h4-8,13,15,17,20-21,23,25H,3,9-10H2,1-2H3/t13-,15-,17+,19+/m1/s1
InChIKeyRSAGVEOPIVWXRD-OVLVRJBISA-N
XLogP0.14
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate
CID 11326520
ethyl (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate
CID 11699888
methyl (1R,3S,4S,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate
CID 22297569
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid
CID 123977560
(1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid
CID 75368787
1,3,4-trihydroxy-5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 25124927
(1S,3S,4R,5S)-1,3,4-trihydroxy-5-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid
CID 162892333
methyl (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate
CID 11671431
[(1R,2R,3R,5R)-5-acetyl-2,3,5-trihydroxycyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162808063
(1S,3R,4R,5R)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,3-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid
CID 162927383
methyl 3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxy-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylate
CID 73037042
(1S,3R,4R,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 7067333

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylate?
The IUPAC name of ethyl (1S,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylate (CID 162973012) is ethyl (1S,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1S,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1S,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylate is CCOC(=O)[C@]1(O)C[C@@H](O)[C@H](O)[C@H](OC(=O)C=Cc2ccc(O)c(OC)c2)C1.
What is the InChIKey of ethyl (1S,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylate?
The InChIKey is RSAGVEOPIVWXRD-OVLVRJBISA-N. The full InChI is InChI=1S/C19H24O9/c1-3-27-18(24)19(25)9-13(21)17(23)15(10-19)28-16(22)7-5-11-4-6-12(20)14(8-11)26-2/h4-8,13,15,17,20-21,23,25H,3,9-10H2,1-2H3/t13-,15-,17+,19+/m1/s1.
What are the key properties of ethyl (1S,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylate?
ethyl (1S,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylate has a molecular weight of 396.39 g/mol, XLogP of 0.14, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3R,4S,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 162973012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).