[(3S,4R,8R,9Z)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] (Z)-2-methylbut-2-enoate

C20H22O6 — CID 133053888

IUPAC[(3S,4R,8R,9Z)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2/C=C(/C)CC3C=C(C[C@H](OC(=O)/C(C)=C\C)[C@@H]12)C(=O)O3
InChIInChI=1S/C20H22O6/c1-5-11(3)18(21)25-16-9-13-8-14(24-20(13)23)6-10(2)7-15-17(16)12(4)19(22)26-15/h5,7-8,14-17H,4,6,9H2,1-3H3/b10-7-,11-5-/t14?,15-,16+,17+/m1/s1
InChIKeyFTPHYXGWMIZVMP-FYJGPHFYSA-N
MW358.39 g/mol
LogP2.55
Rot. Bonds2

About [(3S,4R,8R,9Z)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] (Z)-2-methylbut-2-enoate

[(3S,4R,8R,9Z)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] (Z)-2-methylbut-2-enoate (PubChem CID 133053888) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is [(3S,4R,8R,9Z)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3S,4R,8R,9Z)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] (Z)-2-methylbut-2-enoate
PubChem CID133053888
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name[(3S,4R,8R,9Z)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2/C=C(/C)CC3C=C(C[C@H](OC(=O)/C(C)=C\C)[C@@H]12)C(=O)O3
InChIInChI=1S/C20H22O6/c1-5-11(3)18(21)25-16-9-13-8-14(24-20(13)23)6-10(2)7-15-17(16)12(4)19(22)26-15/h5,7-8,14-17H,4,6,9H2,1-3H3/b10-7-,11-5-/t14?,15-,16+,17+/m1/s1
InChIKeyFTPHYXGWMIZVMP-FYJGPHFYSA-N
XLogP2.55
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,8R,9Z)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(3S,4R,8R,9Z)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] (Z)-2-methylbut-2-enoate (CID 133053888) is [(3S,4R,8R,9Z)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(3S,4R,8R,9Z)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(3S,4R,8R,9Z)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] (Z)-2-methylbut-2-enoate is C=C1C(=O)O[C@@H]2/C=C(/C)CC3C=C(C[C@H](OC(=O)/C(C)=C\C)[C@@H]12)C(=O)O3.
What is the InChIKey of [(3S,4R,8R,9Z)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is FTPHYXGWMIZVMP-FYJGPHFYSA-N. The full InChI is InChI=1S/C20H22O6/c1-5-11(3)18(21)25-16-9-13-8-14(24-20(13)23)6-10(2)7-15-17(16)12(4)19(22)26-15/h5,7-8,14-17H,4,6,9H2,1-3H3/b10-7-,11-5-/t14?,15-,16+,17+/m1/s1.
What are the key properties of [(3S,4R,8R,9Z)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] (Z)-2-methylbut-2-enoate?
[(3S,4R,8R,9Z)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 358.39 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,8R,9Z)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 133053888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).