[(1R,2E,4R,8R,11R)-2,11-dimethyl-7-methylidene-6-oxo-1,12-bis(2,2,2-trichloroethoxy)-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate

C23H28Cl6O7 — CID 46866620

IUPAC[(1R,2E,4R,8R,11R)-2,11-dimethyl-7-methylidene-6-oxo-1,12-bis(2,2,2-trichloroethoxy)-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)[C@@]3(OCC(Cl)(Cl)Cl)CC(OCC(Cl)(Cl)Cl)[C@@](C)(CC(OC(=O)C(C)C)[C@@H]12)O3
InChIInChI=1S/C23H28Cl6O7/c1-11(2)18(30)35-15-7-20(5)16(32-9-22(24,25)26)8-21(36-20,33-10-23(27,28)29)12(3)6-14-17(15)13(4)19(31)34-14/h6,11,14-17H,4,7-10H2,1-3,5H3/b12-6+/t14-,15?,16?,17+,20-,21-/m1/s1
InChIKeyIJCHQZQWDMBLOO-IQSDNLDQSA-N
MW629.19 g/mol
LogP6.02
Rot. Bonds6

About [(1R,2E,4R,8R,11R)-2,11-dimethyl-7-methylidene-6-oxo-1,12-bis(2,2,2-trichloroethoxy)-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate

[(1R,2E,4R,8R,11R)-2,11-dimethyl-7-methylidene-6-oxo-1,12-bis(2,2,2-trichloroethoxy)-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate (PubChem CID 46866620) has the molecular formula C23H28Cl6O7 and a molecular weight of 629.19 g/mol. Its IUPAC name is [(1R,2E,4R,8R,11R)-2,11-dimethyl-7-methylidene-6-oxo-1,12-bis(2,2,2-trichloroethoxy)-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1R,2E,4R,8R,11R)-2,11-dimethyl-7-methylidene-6-oxo-1,12-bis(2,2,2-trichloroethoxy)-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate
PubChem CID46866620
Molecular FormulaC23H28Cl6O7
Molecular Weight629.19 g/mol
Exact Mass626.00
IUPAC Name[(1R,2E,4R,8R,11R)-2,11-dimethyl-7-methylidene-6-oxo-1,12-bis(2,2,2-trichloroethoxy)-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)[C@@]3(OCC(Cl)(Cl)Cl)CC(OCC(Cl)(Cl)Cl)[C@@](C)(CC(OC(=O)C(C)C)[C@@H]12)O3
InChIInChI=1S/C23H28Cl6O7/c1-11(2)18(30)35-15-7-20(5)16(32-9-22(24,25)26)8-21(36-20,33-10-23(27,28)29)12(3)6-14-17(15)13(4)19(31)34-14/h6,11,14-17H,4,7-10H2,1-3,5H3/b12-6+/t14-,15?,16?,17+,20-,21-/m1/s1
InChIKeyIJCHQZQWDMBLOO-IQSDNLDQSA-N
XLogP6.02
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.19
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2E,4R,8R,11R)-2,11-dimethyl-7-methylidene-6-oxo-1,12-bis(2,2,2-trichloroethoxy)-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate with MolForge

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Related Compounds

[(1R,2Z,4S,8R,9R)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] 2-methylpropanoate
CID 140514617
[(1S,4R,8R,9R,11S)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] 2-methylpropanoate
CID 171149195
[(1R,2Z,4S,8R,9R,11R)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] 2-methylpropanoate
CID 89163803
[(1S,2E,4R,8R,9R,11S)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] 2-methylpropanoate
CID 100912046
[(1R,2Z,4R,8R,9R,11S)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate
CID 6440470
[(1R,2R,4R,6R,8S,9Z,11R)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] 2-methylpropanoate
CID 5281510
[(3aR,4S,6R,7Z,10E,11aS)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 162938299
[(1R,2R,4R,5R,7R,9Z,11R)-4-hydroxy-4,9-dimethyl-14-methylidene-8,13-dioxo-6,12-dioxatricyclo[9.3.0.05,7]tetradec-9-en-2-yl] 2-methylpropanoate
CID 44566960
1-hydroxy-12-methoxy-2,11-dimethyl-7-methylidene-9-(2-methylpropoxy)-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one
CID 162966902
[(7R,9aS)-7-[(Z)-but-1-enyl]-7-hydroxy-8-methyl-3-methylidene-2-oxo-3a,4,5,9a-tetrahydrofuro[3,2-d]oxocin-4-yl] 2-methylpropanoate
CID 149139724
(15-hydroxy-5-methylidene-6-oxo-7,14,16-trioxatetracyclo[8.4.3.01,13.04,8]heptadec-9-en-3-yl) 2-methylpropanoate
CID 3493167
[(1R,3S,4R,8R,9Z,13R)-15-hydroxy-5-methylidene-6-oxo-7,14,16-trioxatetracyclo[8.4.3.01,13.04,8]heptadec-9-en-3-yl] 2-methylpropanoate
CID 15726882

Frequently Asked Questions

What is the IUPAC name of [(1R,2E,4R,8R,11R)-2,11-dimethyl-7-methylidene-6-oxo-1,12-bis(2,2,2-trichloroethoxy)-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate?
The IUPAC name of [(1R,2E,4R,8R,11R)-2,11-dimethyl-7-methylidene-6-oxo-1,12-bis(2,2,2-trichloroethoxy)-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate (CID 46866620) is [(1R,2E,4R,8R,11R)-2,11-dimethyl-7-methylidene-6-oxo-1,12-bis(2,2,2-trichloroethoxy)-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate.
What is the SMILES notation for [(1R,2E,4R,8R,11R)-2,11-dimethyl-7-methylidene-6-oxo-1,12-bis(2,2,2-trichloroethoxy)-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate?
The canonical SMILES for [(1R,2E,4R,8R,11R)-2,11-dimethyl-7-methylidene-6-oxo-1,12-bis(2,2,2-trichloroethoxy)-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate is C=C1C(=O)O[C@@H]2/C=C(\C)[C@@]3(OCC(Cl)(Cl)Cl)CC(OCC(Cl)(Cl)Cl)[C@@](C)(CC(OC(=O)C(C)C)[C@@H]12)O3.
What is the InChIKey of [(1R,2E,4R,8R,11R)-2,11-dimethyl-7-methylidene-6-oxo-1,12-bis(2,2,2-trichloroethoxy)-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate?
The InChIKey is IJCHQZQWDMBLOO-IQSDNLDQSA-N. The full InChI is InChI=1S/C23H28Cl6O7/c1-11(2)18(30)35-15-7-20(5)16(32-9-22(24,25)26)8-21(36-20,33-10-23(27,28)29)12(3)6-14-17(15)13(4)19(31)34-14/h6,11,14-17H,4,7-10H2,1-3,5H3/b12-6+/t14-,15?,16?,17+,20-,21-/m1/s1.
What are the key properties of [(1R,2E,4R,8R,11R)-2,11-dimethyl-7-methylidene-6-oxo-1,12-bis(2,2,2-trichloroethoxy)-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate?
[(1R,2E,4R,8R,11R)-2,11-dimethyl-7-methylidene-6-oxo-1,12-bis(2,2,2-trichloroethoxy)-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate has a molecular weight of 629.19 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2E,4R,8R,11R)-2,11-dimethyl-7-methylidene-6-oxo-1,12-bis(2,2,2-trichloroethoxy)-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate is sourced from PubChem (CID 46866620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).