[(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] 2-methylpropanoate

C19H22O6 — CID 162952158

IUPAC[(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] 2-methylpropanoate
SMILESC=C1C(=O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(C)=C\[C@H](OC(=O)C(C)C)[C@H]12
InChIInChI=1S/C19H22O6/c1-9(2)17(21)23-13-6-10(3)12-7-15(20)19(5,25-12)8-14-16(13)11(4)18(22)24-14/h6-7,9,13-14,16H,4,8H2,1-3,5H3/b10-6-/t13-,14-,16-,19+/m0/s1
InChIKeyJHZYGPMGMMUUTG-IWOODGOJSA-N
MW346.38 g/mol
LogP2.24
Rot. Bonds2

About [(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] 2-methylpropanoate

[(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] 2-methylpropanoate (PubChem CID 162952158) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is [(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] 2-methylpropanoate
PubChem CID162952158
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Name[(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] 2-methylpropanoate
SMILESC=C1C(=O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(C)=C\[C@H](OC(=O)C(C)C)[C@H]12
InChIInChI=1S/C19H22O6/c1-9(2)17(21)23-13-6-10(3)12-7-15(20)19(5,25-12)8-14-16(13)11(4)18(22)24-14/h6-7,9,13-14,16H,4,8H2,1-3,5H3/b10-6-/t13-,14-,16-,19+/m0/s1
InChIKeyJHZYGPMGMMUUTG-IWOODGOJSA-N
XLogP2.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] 2-methylpropanoate with MolForge

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Related Compounds

[(1R,3S,7R,8R,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (3R)-3-hydroxy-2-methylidenebutanoate
CID 162993631
[(1R,3S,7R,8R,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2S)-2-methyloxirane-2-carboxylate
CID 163040603
[(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
CID 162985925
[10-(hydroxymethyl)-1-methyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] 2-methylprop-2-enoate
CID 3478762
methyl 2-[[(1R,3S,7R,8S,9Z)-10-(hydroxymethyl)-1-methyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl]oxy]prop-2-enoate
CID 162848300
[(2Z,4R,9S,11R)-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (E)-2-methylbut-2-enoate
CID 11983269
[(2Z,4R,8R,9S,11R)-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (E)-2-methylbut-2-enoate
CID 10618365
[(4R,8S,9R,11S)-11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (E)-2-methylbut-2-enoate
CID 95790384
[(2Z,4S,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (E)-2-methylbut-2-enoate
CID 162953460
[(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
[(2Z,4S,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (E)-2-(acetyloxymethyl)but-2-enoate
CID 162960451
[(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

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] 2-methylpropanoate?
The IUPAC name of [(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] 2-methylpropanoate (CID 162952158) is [(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] 2-methylpropanoate.
What is the SMILES notation for [(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] 2-methylpropanoate?
The canonical SMILES for [(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] 2-methylpropanoate is C=C1C(=O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(C)=C\[C@H](OC(=O)C(C)C)[C@H]12.
What is the InChIKey of [(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] 2-methylpropanoate?
The InChIKey is JHZYGPMGMMUUTG-IWOODGOJSA-N. The full InChI is InChI=1S/C19H22O6/c1-9(2)17(21)23-13-6-10(3)12-7-15(20)19(5,25-12)8-14-16(13)11(4)18(22)24-14/h6-7,9,13-14,16H,4,8H2,1-3,5H3/b10-6-/t13-,14-,16-,19+/m0/s1.
What are the key properties of [(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] 2-methylpropanoate?
[(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] 2-methylpropanoate has a molecular weight of 346.38 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,7R,8S,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] 2-methylpropanoate is sourced from PubChem (CID 162952158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).