[(3S,7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

C26H24O7 — CID 129289568

IUPAC[(3S,7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESC=C1O[C@H]2CC3=C[C@@H](C/C(C)=C\[C@@H](OC(=O)/C=C/c4ccc5c(c4)OCO5)[C@@H]2C1=C)OC3=O
InChIInChI=1S/C26H24O7/c1-14-8-19-11-18(26(28)32-19)12-23-25(15(2)16(3)31-23)22(9-14)33-24(27)7-5-17-4-6-20-21(10-17)30-13-29-20/h4-7,9-11,19,22-23,25H,2-3,8,12-13H2,1H3/b7-5+,14-9-/t19-,22-,23+,25+/m1/s1
InChIKeyVTCOCXJIEHQZNY-IXTOIAISSA-N
MW448.47 g/mol
LogP4.02
Rot. Bonds3

About [(3S,7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

[(3S,7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 129289568) has the molecular formula C26H24O7 and a molecular weight of 448.47 g/mol. Its IUPAC name is [(3S,7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[(3S,7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID129289568
Molecular FormulaC26H24O7
Molecular Weight448.47 g/mol
Exact Mass448.15
IUPAC Name[(3S,7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESC=C1O[C@H]2CC3=C[C@@H](C/C(C)=C\[C@@H](OC(=O)/C=C/c4ccc5c(c4)OCO5)[C@@H]2C1=C)OC3=O
InChIInChI=1S/C26H24O7/c1-14-8-19-11-18(26(28)32-19)12-23-25(15(2)16(3)31-23)22(9-14)33-24(27)7-5-17-4-6-20-21(10-17)30-13-29-20/h4-7,9-11,19,22-23,25H,2-3,8,12-13H2,1H3/b7-5+,14-9-/t19-,22-,23+,25+/m1/s1
InChIKeyVTCOCXJIEHQZNY-IXTOIAISSA-N
XLogP4.02
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3S,7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate with MolForge

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Related Compounds

[(3S,7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 129294651
[(3S,7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] (E)-3-phenylprop-2-enoate
CID 129294565
[(7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 129289510
[(3S,7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] cyclopentanecarboxylate
CID 129294593
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-3-hydroxypenta-2,4-dienoic acid
CID 175378498
benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 5136102
benzhydryl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780614
(4-phenylphenyl) (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7926516
[(3aR,4R,5E,9Z,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 162871707
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 18269287
[(3aR,4R,5Z,9R,11aS)-9-hydroxy-6-methyl-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] acetate
CID 101168228

Frequently Asked Questions

What is the IUPAC name of [(3S,7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of [(3S,7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (CID 129289568) is [(3S,7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for [(3S,7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for [(3S,7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is C=C1O[C@H]2CC3=C[C@@H](C/C(C)=C\[C@@H](OC(=O)/C=C/c4ccc5c(c4)OCO5)[C@@H]2C1=C)OC3=O.
What is the InChIKey of [(3S,7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is VTCOCXJIEHQZNY-IXTOIAISSA-N. The full InChI is InChI=1S/C26H24O7/c1-14-8-19-11-18(26(28)32-19)12-23-25(15(2)16(3)31-23)22(9-14)33-24(27)7-5-17-4-6-20-21(10-17)30-13-29-20/h4-7,9-11,19,22-23,25H,2-3,8,12-13H2,1H3/b7-5+,14-9-/t19-,22-,23+,25+/m1/s1.
What are the key properties of [(3S,7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
[(3S,7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 448.47 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 129289568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).