[(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

C17H16Cl2O6 — CID 129294580

IUPAC[(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
SMILESC=C1C(=O)O[C@H]2CC3=C[C@@H](C/C(C)=C/[C@@H](OC(=O)C(Cl)Cl)[C@H]12)OC3=O
InChIInChI=1S/C17H16Cl2O6/c1-7-3-10-5-9(16(21)23-10)6-12-13(8(2)15(20)24-12)11(4-7)25-17(22)14(18)19/h4-5,10-14H,2-3,6H2,1H3/b7-4+/t10-,11-,12+,13+/m1/s1
InChIKeyATRXFKXWCFIXLH-PNXKEOJMSA-N
MW387.22 g/mol
LogP2.39
Rot. Bonds2

About [(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

[(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 (PubChem CID 129294580) has the molecular formula C17H16Cl2O6 and a molecular weight of 387.22 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID129294580
Molecular FormulaC17H16Cl2O6
Molecular Weight387.22 g/mol
Exact Mass386.03
IUPAC Name[(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
SMILESC=C1C(=O)O[C@H]2CC3=C[C@@H](C/C(C)=C/[C@@H](OC(=O)C(Cl)Cl)[C@H]12)OC3=O
InChIInChI=1S/C17H16Cl2O6/c1-7-3-10-5-9(16(21)23-10)6-12-13(8(2)15(20)24-12)11(4-7)25-17(22)14(18)19/h4-5,10-14H,2-3,6H2,1H3/b7-4+/t10-,11-,12+,13+/m1/s1
InChIKeyATRXFKXWCFIXLH-PNXKEOJMSA-N
XLogP2.39
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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] acetate
CID 129294599
[(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] cyclopentanecarboxylate
CID 129294593
[(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,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] (E)-3-phenylprop-2-enoate
CID 129294565
[(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
[(3S,7R,9Z,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-naphthalen-1-ylacetate
CID 172653157
[(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] cyclopropanecarboxylate
CID 129289547
(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
[(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] 2-methoxy-2-naphthalen-2-ylpropanoate
CID 129294626

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C(=O)O[C@H]2CC3=C[C@@H](C/C(C)=C/[C@@H](OC(=O)C(Cl)Cl)[C@H]12)OC3=O.
What is the InChIKey of [(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?
The InChIKey is ATRXFKXWCFIXLH-PNXKEOJMSA-N. The full InChI is InChI=1S/C17H16Cl2O6/c1-7-3-10-5-9(16(21)23-10)6-12-13(8(2)15(20)24-12)11(4-7)25-17(22)14(18)19/h4-5,10-14H,2-3,6H2,1H3/b7-4+/t10-,11-,12+,13+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 387.22 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 129294580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).