(6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl) 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C24H14O11 — CID 123662042

IUPAC(6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl) 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)Oc2c(O)cc3c(=O)oc4c(O)c(O)cc5c(=O)oc2c3c45)ccc1O
InChIInChI=1S/C24H14O11/c1-32-15-6-9(2-4-12(15)25)3-5-16(28)33-20-14(27)8-11-18-17-10(24(31)35-22(18)20)7-13(26)19(29)21(17)34-23(11)30/h2-8,25-27,29H,1H3
InChIKeyLFZOJWXXSTWLLD-UHFFFAOYSA-N
MW478.37 g/mol
LogP2.94
Rot. Bonds4

About (6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl) 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

(6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl) 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 123662042) has the molecular formula C24H14O11 and a molecular weight of 478.37 g/mol. Its IUPAC name is (6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl) 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl) 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID123662042
Molecular FormulaC24H14O11
Molecular Weight478.37 g/mol
Exact Mass478.05
IUPAC Name(6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl) 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)Oc2c(O)cc3c(=O)oc4c(O)c(O)cc5c(=O)oc2c3c45)ccc1O
InChIInChI=1S/C24H14O11/c1-32-15-6-9(2-4-12(15)25)3-5-16(28)33-20-14(27)8-11-18-17-10(24(31)35-22(18)20)7-13(26)19(29)21(17)34-23(11)30/h2-8,25-27,29H,1H3
InChIKeyLFZOJWXXSTWLLD-UHFFFAOYSA-N
XLogP2.94
TPSA176.87 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.37
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl) 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332
phosphanyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;tungsten
CID 58284204
(2-oxochromen-4-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162648223
(2-oxochromen-3-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 102460368
methyl 3-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]prop-2-enoate
CID 175130473
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 54482449
3,4-dihydroxy-6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyran-2-one
CID 155758617
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
2-methoxyethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 86717646
[4-[(3R,3aR,6S,6aS)-6-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162974835
24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11967021

Frequently Asked Questions

What is the IUPAC name of (6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl) 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of (6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl) 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 123662042) is (6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl) 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl) 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl) 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)Oc2c(O)cc3c(=O)oc4c(O)c(O)cc5c(=O)oc2c3c45)ccc1O.
What is the InChIKey of (6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl) 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is LFZOJWXXSTWLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14O11/c1-32-15-6-9(2-4-12(15)25)3-5-16(28)33-20-14(27)8-11-18-17-10(24(31)35-22(18)20)7-13(26)19(29)21(17)34-23(11)30/h2-8,25-27,29H,1H3.
What are the key properties of (6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl) 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
(6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl) 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 478.37 g/mol, XLogP of 2.94, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl) 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 123662042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).