[(3S,4S,8R,9S,11R)-3-hydroxy-11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate

C19H20O7 — CID 71461276

IUPAC[(3S,4S,8R,9S,11R)-3-hydroxy-11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1C[C@@]2(C)OC(=CC2=O)C(=C)[C@H](O)[C@H]2OC(=O)C(=C)[C@@H]21
InChIInChI=1S/C19H20O7/c1-8(2)17(22)24-12-7-19(5)13(20)6-11(26-19)9(3)15(21)16-14(12)10(4)18(23)25-16/h6,12,14-16,21H,1,3-4,7H2,2,5H3/t12-,14+,15-,16-,19+/m0/s1
InChIKeyQOLGSSCWXRXSJG-QFNWCWRCSA-N
MW360.36 g/mol
LogP1.13
Rot. Bonds2

About [(3S,4S,8R,9S,11R)-3-hydroxy-11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate

[(3S,4S,8R,9S,11R)-3-hydroxy-11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate (PubChem CID 71461276) has the molecular formula C19H20O7 and a molecular weight of 360.36 g/mol. Its IUPAC name is [(3S,4S,8R,9S,11R)-3-hydroxy-11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(3S,4S,8R,9S,11R)-3-hydroxy-11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate
PubChem CID71461276
Molecular FormulaC19H20O7
Molecular Weight360.36 g/mol
Exact Mass360.12
IUPAC Name[(3S,4S,8R,9S,11R)-3-hydroxy-11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1C[C@@]2(C)OC(=CC2=O)C(=C)[C@H](O)[C@H]2OC(=O)C(=C)[C@@H]21
InChIInChI=1S/C19H20O7/c1-8(2)17(22)24-12-7-19(5)13(20)6-11(26-19)9(3)15(21)16-14(12)10(4)18(23)25-16/h6,12,14-16,21H,1,3-4,7H2,2,5H3/t12-,14+,15-,16-,19+/m0/s1
InChIKeyQOLGSSCWXRXSJG-QFNWCWRCSA-N
XLogP1.13
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3S,4S,8R,9S,11R)-3-hydroxy-11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,8R,9S,11R)-3-hydroxy-11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate?
The IUPAC name of [(3S,4S,8R,9S,11R)-3-hydroxy-11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate (CID 71461276) is [(3S,4S,8R,9S,11R)-3-hydroxy-11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(3S,4S,8R,9S,11R)-3-hydroxy-11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(3S,4S,8R,9S,11R)-3-hydroxy-11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@H]1C[C@@]2(C)OC(=CC2=O)C(=C)[C@H](O)[C@H]2OC(=O)C(=C)[C@@H]21.
What is the InChIKey of [(3S,4S,8R,9S,11R)-3-hydroxy-11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate?
The InChIKey is QOLGSSCWXRXSJG-QFNWCWRCSA-N. The full InChI is InChI=1S/C19H20O7/c1-8(2)17(22)24-12-7-19(5)13(20)6-11(26-19)9(3)15(21)16-14(12)10(4)18(23)25-16/h6,12,14-16,21H,1,3-4,7H2,2,5H3/t12-,14+,15-,16-,19+/m0/s1.
What are the key properties of [(3S,4S,8R,9S,11R)-3-hydroxy-11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate?
[(3S,4S,8R,9S,11R)-3-hydroxy-11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate has a molecular weight of 360.36 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,8R,9S,11R)-3-hydroxy-11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 71461276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).