[(3S,7R,8R,9E,12R)-5-hydroxy-10-methyl-6-methylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 3-methylbut-2-enoate

C20H24O6 — CID 139540684

IUPAC[(3S,7R,8R,9E,12R)-5-hydroxy-10-methyl-6-methylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 3-methylbut-2-enoate
SMILESC=C1C(O)O[C@H]2CC3=C[C@@H](C/C(C)=C/[C@@H](OC(=O)C=C(C)C)[C@H]12)OC3=O
InChIInChI=1S/C20H24O6/c1-10(2)5-17(21)25-15-7-11(3)6-14-8-13(20(23)24-14)9-16-18(15)12(4)19(22)26-16/h5,7-8,14-16,18-19,22H,4,6,9H2,1-3H3/b11-7+/t14-,15-,16+,18+,19?/m1/s1
InChIKeyZEJIGLUVRRVXFL-MECOEMQJSA-N
MW360.41 g/mol
LogP2.35
Rot. Bonds2

About [(3S,7R,8R,9E,12R)-5-hydroxy-10-methyl-6-methylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 3-methylbut-2-enoate

[(3S,7R,8R,9E,12R)-5-hydroxy-10-methyl-6-methylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 3-methylbut-2-enoate (PubChem CID 139540684) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is [(3S,7R,8R,9E,12R)-5-hydroxy-10-methyl-6-methylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(3S,7R,8R,9E,12R)-5-hydroxy-10-methyl-6-methylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 3-methylbut-2-enoate
PubChem CID139540684
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name[(3S,7R,8R,9E,12R)-5-hydroxy-10-methyl-6-methylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 3-methylbut-2-enoate
SMILESC=C1C(O)O[C@H]2CC3=C[C@@H](C/C(C)=C/[C@@H](OC(=O)C=C(C)C)[C@H]12)OC3=O
InChIInChI=1S/C20H24O6/c1-10(2)5-17(21)25-15-7-11(3)6-14-8-13(20(23)24-14)9-16-18(15)12(4)19(22)26-16/h5,7-8,14-16,18-19,22H,4,6,9H2,1-3H3/b11-7+/t14-,15-,16+,18+,19?/m1/s1
InChIKeyZEJIGLUVRRVXFL-MECOEMQJSA-N
XLogP2.35
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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,7R,8R,9E,12R)-5-hydroxy-10-methyl-6-methylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 3-methylbut-2-enoate?
The IUPAC name of [(3S,7R,8R,9E,12R)-5-hydroxy-10-methyl-6-methylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 3-methylbut-2-enoate (CID 139540684) is [(3S,7R,8R,9E,12R)-5-hydroxy-10-methyl-6-methylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [(3S,7R,8R,9E,12R)-5-hydroxy-10-methyl-6-methylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 3-methylbut-2-enoate?
The canonical SMILES for [(3S,7R,8R,9E,12R)-5-hydroxy-10-methyl-6-methylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 3-methylbut-2-enoate is C=C1C(O)O[C@H]2CC3=C[C@@H](C/C(C)=C/[C@@H](OC(=O)C=C(C)C)[C@H]12)OC3=O.
What is the InChIKey of [(3S,7R,8R,9E,12R)-5-hydroxy-10-methyl-6-methylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 3-methylbut-2-enoate?
The InChIKey is ZEJIGLUVRRVXFL-MECOEMQJSA-N. The full InChI is InChI=1S/C20H24O6/c1-10(2)5-17(21)25-15-7-11(3)6-14-8-13(20(23)24-14)9-16-18(15)12(4)19(22)26-16/h5,7-8,14-16,18-19,22H,4,6,9H2,1-3H3/b11-7+/t14-,15-,16+,18+,19?/m1/s1.
What are the key properties of [(3S,7R,8R,9E,12R)-5-hydroxy-10-methyl-6-methylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 3-methylbut-2-enoate?
[(3S,7R,8R,9E,12R)-5-hydroxy-10-methyl-6-methylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 3-methylbut-2-enoate has a molecular weight of 360.41 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,7R,8R,9E,12R)-5-hydroxy-10-methyl-6-methylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 139540684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).