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

C26H26O12 — CID 163097613

IUPACmethyl (1R,2S,3S,4R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4-dihydroxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@@]1(O)CC[C@@H](O)[C@H](OC(=O)C=Cc2ccc(O)c(O)c2)[C@@H]1OC(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C26H26O12/c1-36-25(34)26(35)11-10-18(29)23(37-21(32)8-4-14-2-6-16(27)19(30)12-14)24(26)38-22(33)9-5-15-3-7-17(28)20(31)13-15/h2-9,12-13,18,23-24,27-31,35H,10-11H2,1H3/t18-,23+,24+,26-/m1/s1
InChIKeyBRUFZEFYYGQFSU-OCBMDVHSSA-N
MW530.48 g/mol
LogP1.12
Rot. Bonds7

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

methyl (1R,2S,3S,4R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4-dihydroxycyclohexane-1-carboxylate (PubChem CID 163097613) has the molecular formula C26H26O12 and a molecular weight of 530.48 g/mol. Its IUPAC name is methyl (1R,2S,3S,4R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4-dihydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,4R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4-dihydroxycyclohexane-1-carboxylate
PubChem CID163097613
Molecular FormulaC26H26O12
Molecular Weight530.48 g/mol
Exact Mass530.14
IUPAC Namemethyl (1R,2S,3S,4R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4-dihydroxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@@]1(O)CC[C@@H](O)[C@H](OC(=O)C=Cc2ccc(O)c(O)c2)[C@@H]1OC(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C26H26O12/c1-36-25(34)26(35)11-10-18(29)23(37-21(32)8-4-14-2-6-16(27)19(30)12-14)24(26)38-22(33)9-5-15-3-7-17(28)20(31)13-15/h2-9,12-13,18,23-24,27-31,35H,10-11H2,1H3/t18-,23+,24+,26-/m1/s1
InChIKeyBRUFZEFYYGQFSU-OCBMDVHSSA-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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,4R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4-dihydroxycyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,2S,3S,4R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4-dihydroxycyclohexane-1-carboxylate (CID 163097613) is methyl (1R,2S,3S,4R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4-dihydroxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,4R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4-dihydroxycyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,4R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4-dihydroxycyclohexane-1-carboxylate is COC(=O)[C@@]1(O)CC[C@@H](O)[C@H](OC(=O)C=Cc2ccc(O)c(O)c2)[C@@H]1OC(=O)C=Cc1ccc(O)c(O)c1.
What is the InChIKey of methyl (1R,2S,3S,4R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4-dihydroxycyclohexane-1-carboxylate?
The InChIKey is BRUFZEFYYGQFSU-OCBMDVHSSA-N. The full InChI is InChI=1S/C26H26O12/c1-36-25(34)26(35)11-10-18(29)23(37-21(32)8-4-14-2-6-16(27)19(30)12-14)24(26)38-22(33)9-5-15-3-7-17(28)20(31)13-15/h2-9,12-13,18,23-24,27-31,35H,10-11H2,1H3/t18-,23+,24+,26-/m1/s1.
What are the key properties of methyl (1R,2S,3S,4R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4-dihydroxycyclohexane-1-carboxylate?
methyl (1R,2S,3S,4R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4-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 (1R,2S,3S,4R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4-dihydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 163097613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).