(11,14-dihydroxy-4,5,15,16-tetramethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 2-methylbut-2-enoate

C27H34O8 — CID 75072483

IUPAC(11,14-dihydroxy-4,5,15,16-tetramethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc(O)c(OC)c1OC)C(O)C(C)C(C)C2
InChIInChI=1S/C27H34O8/c1-9-13(2)27(30)35-26-20-16(11-19(31-5)24(26)33-7)10-14(3)15(4)22(29)17-12-18(28)23(32-6)25(34-8)21(17)20/h9,11-12,14-15,22,28-29H,10H2,1-8H3
InChIKeyKFTCQKGLZKQBNY-UHFFFAOYSA-N
MW486.56 g/mol
LogP4.83
Rot. Bonds6

About (11,14-dihydroxy-4,5,15,16-tetramethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 2-methylbut-2-enoate

(11,14-dihydroxy-4,5,15,16-tetramethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 2-methylbut-2-enoate (PubChem CID 75072483) has the molecular formula C27H34O8 and a molecular weight of 486.56 g/mol. Its IUPAC name is (11,14-dihydroxy-4,5,15,16-tetramethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 2-methylbut-2-enoate.

Molecular Properties

Compound Name(11,14-dihydroxy-4,5,15,16-tetramethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 2-methylbut-2-enoate
PubChem CID75072483
Molecular FormulaC27H34O8
Molecular Weight486.56 g/mol
Exact Mass486.23
IUPAC Name(11,14-dihydroxy-4,5,15,16-tetramethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc(O)c(OC)c1OC)C(O)C(C)C(C)C2
InChIInChI=1S/C27H34O8/c1-9-13(2)27(30)35-26-20-16(11-19(31-5)24(26)33-7)10-14(3)15(4)22(29)17-12-18(28)23(32-6)25(34-8)21(17)20/h9,11-12,14-15,22,28-29H,10H2,1-8H3
InChIKeyKFTCQKGLZKQBNY-UHFFFAOYSA-N
XLogP4.83
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (11,14-dihydroxy-4,5,15,16-tetramethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 2-methylbut-2-enoate with MolForge

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Related Compounds

[(9R,10R,11S)-11-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-3-yl] acetate
CID 57333724
[(9S,10S)-10-hydroxy-3,4,14,15,16-pentamethoxy-9,10-dimethyl-5-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (Z)-2-methylbut-2-enoate
CID 163190664
[(8S,9R,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate
CID 162878860
(9-hydroxy-3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 2-methylbut-2-enoate
CID 78385158
(9S,10S)-4,5,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-3,14-diol
CID 163059787
[(8S,9R,10S)-9,14,16-trihydroxy-3,4,5,15-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (E)-2-methylbut-2-enoate
CID 45484597
(1R,15R,18S)-4,5,6,9,10-pentamethoxy-18-methyl-17-oxatetracyclo[13.2.1.02,7.08,13]octadeca-2,4,6,8,10,12-hexaen-11-ol
CID 162928828
(11-acetyloxy-3-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 2-methylbut-2-enoate
CID 74336539
(3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) benzoate
CID 102004694
3,4,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,10-diol
CID 14214005
(9S,10S)-3,4,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,10-diol
CID 5317812
(9R,10S)-4,14,15-trimethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-3,5,16-triol
CID 46832246

Frequently Asked Questions

What is the IUPAC name of (11,14-dihydroxy-4,5,15,16-tetramethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 2-methylbut-2-enoate?
The IUPAC name of (11,14-dihydroxy-4,5,15,16-tetramethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 2-methylbut-2-enoate (CID 75072483) is (11,14-dihydroxy-4,5,15,16-tetramethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 2-methylbut-2-enoate.
What is the SMILES notation for (11,14-dihydroxy-4,5,15,16-tetramethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 2-methylbut-2-enoate?
The canonical SMILES for (11,14-dihydroxy-4,5,15,16-tetramethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 2-methylbut-2-enoate is CC=C(C)C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc(O)c(OC)c1OC)C(O)C(C)C(C)C2.
What is the InChIKey of (11,14-dihydroxy-4,5,15,16-tetramethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 2-methylbut-2-enoate?
The InChIKey is KFTCQKGLZKQBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O8/c1-9-13(2)27(30)35-26-20-16(11-19(31-5)24(26)33-7)10-14(3)15(4)22(29)17-12-18(28)23(32-6)25(34-8)21(17)20/h9,11-12,14-15,22,28-29H,10H2,1-8H3.
What are the key properties of (11,14-dihydroxy-4,5,15,16-tetramethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 2-methylbut-2-enoate?
(11,14-dihydroxy-4,5,15,16-tetramethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 2-methylbut-2-enoate has a molecular weight of 486.56 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11,14-dihydroxy-4,5,15,16-tetramethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 2-methylbut-2-enoate is sourced from PubChem (CID 75072483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).