[(3S,8R,9E,12R)-3-hydroxy-10-methyl-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),4,9-trien-5-yl]methyl 2-methylprop-2-enoate

C19H20O7 — CID 162662926

IUPAC[(3S,8R,9E,12R)-3-hydroxy-10-methyl-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),4,9-trien-5-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1=C2[C@@H](O)CC3=C[C@@H](C/C(C)=C/[C@H]2OC1=O)OC3=O
InChIInChI=1S/C19H20O7/c1-9(2)17(21)24-8-13-16-14(20)7-11-6-12(25-18(11)22)4-10(3)5-15(16)26-19(13)23/h5-6,12,14-15,20H,1,4,7-8H2,2-3H3/b10-5+/t12-,14+,15-/m1/s1
InChIKeyRSZGBELYPNNBKA-GVELVIGYSA-N
MW360.36 g/mol
LogP1.28
Rot. Bonds3

About [(3S,8R,9E,12R)-3-hydroxy-10-methyl-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),4,9-trien-5-yl]methyl 2-methylprop-2-enoate

[(3S,8R,9E,12R)-3-hydroxy-10-methyl-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),4,9-trien-5-yl]methyl 2-methylprop-2-enoate (PubChem CID 162662926) has the molecular formula C19H20O7 and a molecular weight of 360.36 g/mol. Its IUPAC name is [(3S,8R,9E,12R)-3-hydroxy-10-methyl-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),4,9-trien-5-yl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(3S,8R,9E,12R)-3-hydroxy-10-methyl-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),4,9-trien-5-yl]methyl 2-methylprop-2-enoate
PubChem CID162662926
Molecular FormulaC19H20O7
Molecular Weight360.36 g/mol
Exact Mass360.12
IUPAC Name[(3S,8R,9E,12R)-3-hydroxy-10-methyl-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),4,9-trien-5-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1=C2[C@@H](O)CC3=C[C@@H](C/C(C)=C/[C@H]2OC1=O)OC3=O
InChIInChI=1S/C19H20O7/c1-9(2)17(21)24-8-13-16-14(20)7-11-6-12(25-18(11)22)4-10(3)5-15(16)26-19(13)23/h5-6,12,14-15,20H,1,4,7-8H2,2-3H3/b10-5+/t12-,14+,15-/m1/s1
InChIKeyRSZGBELYPNNBKA-GVELVIGYSA-N
XLogP1.28
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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,8R,9E,12R)-3-hydroxy-10-methyl-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),4,9-trien-5-yl]methyl 2-methylprop-2-enoate?
The IUPAC name of [(3S,8R,9E,12R)-3-hydroxy-10-methyl-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),4,9-trien-5-yl]methyl 2-methylprop-2-enoate (CID 162662926) is [(3S,8R,9E,12R)-3-hydroxy-10-methyl-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),4,9-trien-5-yl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [(3S,8R,9E,12R)-3-hydroxy-10-methyl-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),4,9-trien-5-yl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [(3S,8R,9E,12R)-3-hydroxy-10-methyl-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),4,9-trien-5-yl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1=C2[C@@H](O)CC3=C[C@@H](C/C(C)=C/[C@H]2OC1=O)OC3=O.
What is the InChIKey of [(3S,8R,9E,12R)-3-hydroxy-10-methyl-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),4,9-trien-5-yl]methyl 2-methylprop-2-enoate?
The InChIKey is RSZGBELYPNNBKA-GVELVIGYSA-N. The full InChI is InChI=1S/C19H20O7/c1-9(2)17(21)24-8-13-16-14(20)7-11-6-12(25-18(11)22)4-10(3)5-15(16)26-19(13)23/h5-6,12,14-15,20H,1,4,7-8H2,2-3H3/b10-5+/t12-,14+,15-/m1/s1.
What are the key properties of [(3S,8R,9E,12R)-3-hydroxy-10-methyl-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),4,9-trien-5-yl]methyl 2-methylprop-2-enoate?
[(3S,8R,9E,12R)-3-hydroxy-10-methyl-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),4,9-trien-5-yl]methyl 2-methylprop-2-enoate has a molecular weight of 360.36 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9E,12R)-3-hydroxy-10-methyl-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),4,9-trien-5-yl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 162662926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).