(4,5,7-trimethoxy-12,12-dimethyl-15-oxo-6-propan-2-yl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6-tetraenyl) acetate

C25H34O6 — CID 24798902

IUPAC(4,5,7-trimethoxy-12,12-dimethyl-15-oxo-6-propan-2-yl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6-tetraenyl) acetate
SMILESCOc1c2c(c(OC)c(C(C)C)c1OC)C(OC(C)=O)CC1=C(C2)C(=O)CCC1(C)C
InChIInChI=1S/C25H34O6/c1-13(2)20-23(29-7)21-16(22(28-6)24(20)30-8)11-15-17(12-19(21)31-14(3)26)25(4,5)10-9-18(15)27/h13,19H,9-12H2,1-8H3
InChIKeyRIGBVASRMPGFEP-UHFFFAOYSA-N
MW430.54 g/mol
LogP5.07
Rot. Bonds5

About (4,5,7-trimethoxy-12,12-dimethyl-15-oxo-6-propan-2-yl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6-tetraenyl) acetate

(4,5,7-trimethoxy-12,12-dimethyl-15-oxo-6-propan-2-yl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6-tetraenyl) acetate (PubChem CID 24798902) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is (4,5,7-trimethoxy-12,12-dimethyl-15-oxo-6-propan-2-yl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6-tetraenyl) acetate.

Molecular Properties

Compound Name(4,5,7-trimethoxy-12,12-dimethyl-15-oxo-6-propan-2-yl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6-tetraenyl) acetate
PubChem CID24798902
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name(4,5,7-trimethoxy-12,12-dimethyl-15-oxo-6-propan-2-yl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6-tetraenyl) acetate
SMILESCOc1c2c(c(OC)c(C(C)C)c1OC)C(OC(C)=O)CC1=C(C2)C(=O)CCC1(C)C
InChIInChI=1S/C25H34O6/c1-13(2)20-23(29-7)21-16(22(28-6)24(20)30-8)11-15-17(12-19(21)31-14(3)26)25(4,5)10-9-18(15)27/h13,19H,9-12H2,1-8H3
InChIKeyRIGBVASRMPGFEP-UHFFFAOYSA-N
XLogP5.07
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4,5,7-trimethoxy-12,12-dimethyl-15-oxo-6-propan-2-yl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6-tetraenyl) acetate with MolForge

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Related Compounds

12,14,15-trimethoxy-7,7-dimethyl-13-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),9,12,14-pentaen-4-one
CID 24798900
(1R,11R,15S)-15-hydroxy-4,5,7-trimethoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-one
CID 24798883
(1S,11S)-1-hydroxy-4,5,7-trimethoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-one
CID 11589209
[(2S,4aR)-1-formyl-4a-methyl-2,3,4,5,6,7,8,9-octahydrobenzo[7]annulen-2-yl] acetate
CID 11265201
(4aS,9aR)-5,6,8-trimethoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluoren-9-one
CID 11581288
[(2R,8aS)-5,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl] acetate
CID 101267182
14,15-dimethoxy-13-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),11,13-tetraen-4-one
CID 10686750
5,8-dihydroxy-6-methoxy-1,2,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthren-9-one
CID 14313618
[(1S,3S,4R,6S,7R,9S)-3,4,6,7,9-pentaacetyloxy-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[e]-as-indacen-1-yl] acetate
CID 98504176
methyl (1S,4aS,10aR)-5-hydroxy-8-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 10904845
[(2S,4aS,10aS)-7-acetyloxy-1,1,4a-trimethyl-4-oxo-8-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthren-2-yl] acetate
CID 10386276
(2,5-dioxopyrrolidin-3-yl) acetate;hydroiodide
CID 158302570

Frequently Asked Questions

What is the IUPAC name of (4,5,7-trimethoxy-12,12-dimethyl-15-oxo-6-propan-2-yl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6-tetraenyl) acetate?
The IUPAC name of (4,5,7-trimethoxy-12,12-dimethyl-15-oxo-6-propan-2-yl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6-tetraenyl) acetate (CID 24798902) is (4,5,7-trimethoxy-12,12-dimethyl-15-oxo-6-propan-2-yl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6-tetraenyl) acetate.
What is the SMILES notation for (4,5,7-trimethoxy-12,12-dimethyl-15-oxo-6-propan-2-yl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6-tetraenyl) acetate?
The canonical SMILES for (4,5,7-trimethoxy-12,12-dimethyl-15-oxo-6-propan-2-yl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6-tetraenyl) acetate is COc1c2c(c(OC)c(C(C)C)c1OC)C(OC(C)=O)CC1=C(C2)C(=O)CCC1(C)C.
What is the InChIKey of (4,5,7-trimethoxy-12,12-dimethyl-15-oxo-6-propan-2-yl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6-tetraenyl) acetate?
The InChIKey is RIGBVASRMPGFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O6/c1-13(2)20-23(29-7)21-16(22(28-6)24(20)30-8)11-15-17(12-19(21)31-14(3)26)25(4,5)10-9-18(15)27/h13,19H,9-12H2,1-8H3.
What are the key properties of (4,5,7-trimethoxy-12,12-dimethyl-15-oxo-6-propan-2-yl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6-tetraenyl) acetate?
(4,5,7-trimethoxy-12,12-dimethyl-15-oxo-6-propan-2-yl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6-tetraenyl) acetate has a molecular weight of 430.54 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5,7-trimethoxy-12,12-dimethyl-15-oxo-6-propan-2-yl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6-tetraenyl) acetate is sourced from PubChem (CID 24798902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).