[(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-(furan-2-yl)prop-2-enoate

C23H22O6 — CID 129289538

IUPAC[(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-(furan-2-yl)prop-2-enoate
SMILESC=C1OC2CC3=C[C@@H](C/C(C)=C/[C@@H](OC(=O)/C=C/c4ccco4)[C@@H]2C1=C)OC3=O
InChIInChI=1S/C23H22O6/c1-13-9-18-11-16(23(25)28-18)12-20-22(14(2)15(3)27-20)19(10-13)29-21(24)7-6-17-5-4-8-26-17/h4-8,10-11,18-20,22H,2-3,9,12H2,1H3/b7-6+,13-10+/t18-,19-,20?,22+/m1/s1
InChIKeyFIYMWXJYGMCFQB-WVUNAVCOSA-N
MW394.42 g/mol
LogP3.88
Rot. Bonds3

About [(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-(furan-2-yl)prop-2-enoate

[(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-(furan-2-yl)prop-2-enoate (PubChem CID 129289538) has the molecular formula C23H22O6 and a molecular weight of 394.42 g/mol. Its IUPAC name is [(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-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[(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-(furan-2-yl)prop-2-enoate
PubChem CID129289538
Molecular FormulaC23H22O6
Molecular Weight394.42 g/mol
Exact Mass394.14
IUPAC Name[(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-(furan-2-yl)prop-2-enoate
SMILESC=C1OC2CC3=C[C@@H](C/C(C)=C/[C@@H](OC(=O)/C=C/c4ccco4)[C@@H]2C1=C)OC3=O
InChIInChI=1S/C23H22O6/c1-13-9-18-11-16(23(25)28-18)12-20-22(14(2)15(3)27-20)19(10-13)29-21(24)7-6-17-5-4-8-26-17/h4-8,10-11,18-20,22H,2-3,9,12H2,1H3/b7-6+,13-10+/t18-,19-,20?,22+/m1/s1
InChIKeyFIYMWXJYGMCFQB-WVUNAVCOSA-N
XLogP3.88
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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-(furan-2-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] cyclopropanecarboxylate
CID 129294583
[(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] 2,2-dichloroacetate
CID 129294580
[(3S,7R,8R,9E,12S)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] N-propylcarbamate
CID 172676878
[(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] 3-methylpentanoate
CID 129294616
[(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] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 129294574
[(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] 4-bromobenzoate;[(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] 4-methoxybenzoate;[(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] 4-methylbenzoate;[(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] 2-naphthalen-1-ylacetate
CID 159254700
(3S,7R,8R,9E,12R)-8-[hydroxy(thiophen-2-yl)methoxy]-10-methyl-6-methylidene-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-diene-5,14-dione
CID 139540659
[(3S)-2-oxooxolan-3-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2377146
3-(furan-2-yl)prop-2-enoyl chloride
CID 53411285
[(3S,4R,8R,9E,12S)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] 2-methylpropanoate
CID 11371399
[(3S,8R,9Z)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] 2-methylprop-2-enoate
CID 90661008

Frequently Asked Questions

What is the IUPAC name of [(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-(furan-2-yl)prop-2-enoate?
The IUPAC name of [(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-(furan-2-yl)prop-2-enoate (CID 129289538) is [(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-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [(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-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [(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-(furan-2-yl)prop-2-enoate is C=C1OC2CC3=C[C@@H](C/C(C)=C/[C@@H](OC(=O)/C=C/c4ccco4)[C@@H]2C1=C)OC3=O.
What is the InChIKey of [(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-(furan-2-yl)prop-2-enoate?
The InChIKey is FIYMWXJYGMCFQB-WVUNAVCOSA-N. The full InChI is InChI=1S/C23H22O6/c1-13-9-18-11-16(23(25)28-18)12-20-22(14(2)15(3)27-20)19(10-13)29-21(24)7-6-17-5-4-8-26-17/h4-8,10-11,18-20,22H,2-3,9,12H2,1H3/b7-6+,13-10+/t18-,19-,20?,22+/m1/s1.
What are the key properties of [(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-(furan-2-yl)prop-2-enoate?
[(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-(furan-2-yl)prop-2-enoate has a molecular weight of 394.42 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 129289538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).