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

C20H22O7 — CID 155978958

IUPAC[(3S,8R,9E,12R)-5-(hydroxymethyl)-10-methyl-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),4,9-trien-3-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1CC2=C[C@@H](C/C(C)=C/[C@H]3OC(=O)C(CO)=C13)OC2=O
InChIInChI=1S/C20H22O7/c1-4-11(3)18(22)26-16-8-12-7-13(25-19(12)23)5-10(2)6-15-17(16)14(9-21)20(24)27-15/h4,6-7,13,15-16,21H,5,8-9H2,1-3H3/b10-6+,11-4-/t13-,15-,16+/m1/s1
InChIKeyDFUFHQYYQXCXKV-XFIUFDCLSA-N
MW374.39 g/mol
LogP1.67
Rot. Bonds3

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

[(3S,8R,9E,12R)-5-(hydroxymethyl)-10-methyl-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),4,9-trien-3-yl] (Z)-2-methylbut-2-enoate (PubChem CID 155978958) has the molecular formula C20H22O7 and a molecular weight of 374.39 g/mol. Its IUPAC name is [(3S,8R,9E,12R)-5-(hydroxymethyl)-10-methyl-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),4,9-trien-3-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3S,8R,9E,12R)-5-(hydroxymethyl)-10-methyl-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),4,9-trien-3-yl] (Z)-2-methylbut-2-enoate
PubChem CID155978958
Molecular FormulaC20H22O7
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Name[(3S,8R,9E,12R)-5-(hydroxymethyl)-10-methyl-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),4,9-trien-3-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1CC2=C[C@@H](C/C(C)=C/[C@H]3OC(=O)C(CO)=C13)OC2=O
InChIInChI=1S/C20H22O7/c1-4-11(3)18(22)26-16-8-12-7-13(25-19(12)23)5-10(2)6-15-17(16)14(9-21)20(24)27-15/h4,6-7,13,15-16,21H,5,8-9H2,1-3H3/b10-6+,11-4-/t13-,15-,16+/m1/s1
InChIKeyDFUFHQYYQXCXKV-XFIUFDCLSA-N
XLogP1.67
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 51.67
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)-5-(hydroxymethyl)-10-methyl-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),4,9-trien-3-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(3S,8R,9E,12R)-5-(hydroxymethyl)-10-methyl-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),4,9-trien-3-yl] (Z)-2-methylbut-2-enoate (CID 155978958) is [(3S,8R,9E,12R)-5-(hydroxymethyl)-10-methyl-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),4,9-trien-3-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(3S,8R,9E,12R)-5-(hydroxymethyl)-10-methyl-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),4,9-trien-3-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(3S,8R,9E,12R)-5-(hydroxymethyl)-10-methyl-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),4,9-trien-3-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@H]1CC2=C[C@@H](C/C(C)=C/[C@H]3OC(=O)C(CO)=C13)OC2=O.
What is the InChIKey of [(3S,8R,9E,12R)-5-(hydroxymethyl)-10-methyl-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),4,9-trien-3-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is DFUFHQYYQXCXKV-XFIUFDCLSA-N. The full InChI is InChI=1S/C20H22O7/c1-4-11(3)18(22)26-16-8-12-7-13(25-19(12)23)5-10(2)6-15-17(16)14(9-21)20(24)27-15/h4,6-7,13,15-16,21H,5,8-9H2,1-3H3/b10-6+,11-4-/t13-,15-,16+/m1/s1.
What are the key properties of [(3S,8R,9E,12R)-5-(hydroxymethyl)-10-methyl-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),4,9-trien-3-yl] (Z)-2-methylbut-2-enoate?
[(3S,8R,9E,12R)-5-(hydroxymethyl)-10-methyl-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),4,9-trien-3-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 374.39 g/mol, XLogP of 1.67, 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)-5-(hydroxymethyl)-10-methyl-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),4,9-trien-3-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 155978958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).