methyl 3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,2-dihydroxycyclohexane-1-carboxylate

C26H26O12 — CID 163030212

IUPACmethyl 3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,2-dihydroxycyclohexane-1-carboxylate
SMILESCOC(=O)C1(O)CCC(OC(=O)C=Cc2ccc(O)c(O)c2)C(OC(=O)C=Cc2ccc(O)c(O)c2)C1O
InChIInChI=1S/C26H26O12/c1-36-25(34)26(35)11-10-20(37-21(31)8-4-14-2-6-16(27)18(29)12-14)23(24(26)33)38-22(32)9-5-15-3-7-17(28)19(30)13-15/h2-9,12-13,20,23-24,27-30,33,35H,10-11H2,1H3
InChIKeyLKJXHONEKFPONJ-UHFFFAOYSA-N
MW530.48 g/mol
LogP1.12
Rot. Bonds7

About methyl 3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,2-dihydroxycyclohexane-1-carboxylate

methyl 3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,2-dihydroxycyclohexane-1-carboxylate (PubChem CID 163030212) has the molecular formula C26H26O12 and a molecular weight of 530.48 g/mol. Its IUPAC name is methyl 3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,2-dihydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,2-dihydroxycyclohexane-1-carboxylate
PubChem CID163030212
Molecular FormulaC26H26O12
Molecular Weight530.48 g/mol
Exact Mass530.14
IUPAC Namemethyl 3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,2-dihydroxycyclohexane-1-carboxylate
SMILESCOC(=O)C1(O)CCC(OC(=O)C=Cc2ccc(O)c(O)c2)C(OC(=O)C=Cc2ccc(O)c(O)c2)C1O
InChIInChI=1S/C26H26O12/c1-36-25(34)26(35)11-10-20(37-21(31)8-4-14-2-6-16(27)18(29)12-14)23(24(26)33)38-22(32)9-5-15-3-7-17(28)19(30)13-15/h2-9,12-13,20,23-24,27-30,33,35H,10-11H2,1H3
InChIKeyLKJXHONEKFPONJ-UHFFFAOYSA-N
XLogP1.12
TPSA200.28 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500530.48
LogP ≤ 51.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,2-dihydroxycyclohexane-1-carboxylate with MolForge

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Related Compounds

methyl (1R,2S,3S,4R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4-dihydroxycyclohexane-1-carboxylate
CID 163097613
[(1R,2R,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxycyclopentyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 53496254
(1R,3R,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxycyclohexane-1-carboxylic acid
CID 166464398
[(1R,3R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,5-dihydroxy-5-(methylcarbamoyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 25016861
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
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(1R,3R,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxycyclohexane-1-carboxylic acid
CID 166464397
[(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 91333625
[(1R,2S,3R,5R)-2,3,5-trihydroxy-5-(methylcarbamoyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 25017117
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
[(1R,2R,3R,5S)-2,3,5-trihydroxy-5-methylcyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 59044573
[(1R,2R,5S)-5-(ethylcarbamoyl)-2,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 138627164
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

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,2-dihydroxycyclohexane-1-carboxylate?
The IUPAC name of methyl 3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,2-dihydroxycyclohexane-1-carboxylate (CID 163030212) is methyl 3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,2-dihydroxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,2-dihydroxycyclohexane-1-carboxylate?
The canonical SMILES for methyl 3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,2-dihydroxycyclohexane-1-carboxylate is COC(=O)C1(O)CCC(OC(=O)C=Cc2ccc(O)c(O)c2)C(OC(=O)C=Cc2ccc(O)c(O)c2)C1O.
What is the InChIKey of methyl 3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,2-dihydroxycyclohexane-1-carboxylate?
The InChIKey is LKJXHONEKFPONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O12/c1-36-25(34)26(35)11-10-20(37-21(31)8-4-14-2-6-16(27)18(29)12-14)23(24(26)33)38-22(32)9-5-15-3-7-17(28)19(30)13-15/h2-9,12-13,20,23-24,27-30,33,35H,10-11H2,1H3.
What are the key properties of methyl 3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,2-dihydroxycyclohexane-1-carboxylate?
methyl 3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,2-dihydroxycyclohexane-1-carboxylate has a molecular weight of 530.48 g/mol, XLogP of 1.12, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,2-dihydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 163030212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).