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

C21H26O6 — CID 129294616

IUPAC[(3S,7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 3-methylpentanoate
SMILESC=C1C(=O)O[C@H]2CC3=C[C@@H](C/C(C)=C/[C@@H](OC(=O)CC(C)CC)[C@H]12)OC3=O
InChIInChI=1S/C21H26O6/c1-5-11(2)8-18(22)26-16-7-12(3)6-15-9-14(21(24)25-15)10-17-19(16)13(4)20(23)27-17/h7,9,11,15-17,19H,4-6,8,10H2,1-3H3/b12-7+/t11?,15-,16-,17+,19+/m1/s1
InChIKeyZQYDBVBHIQECKZ-BLWKUBRKSA-N
MW374.43 g/mol
LogP3.02
Rot. Bonds4

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

[(3S,7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 3-methylpentanoate (PubChem CID 129294616) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is [(3S,7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 3-methylpentanoate.

Molecular Properties

Compound Name[(3S,7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 3-methylpentanoate
PubChem CID129294616
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name[(3S,7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 3-methylpentanoate
SMILESC=C1C(=O)O[C@H]2CC3=C[C@@H](C/C(C)=C/[C@@H](OC(=O)CC(C)CC)[C@H]12)OC3=O
InChIInChI=1S/C21H26O6/c1-5-11(2)8-18(22)26-16-7-12(3)6-15-9-14(21(24)25-15)10-17-19(16)13(4)20(23)27-17/h7,9,11,15-17,19H,4-6,8,10H2,1-3H3/b12-7+/t11?,15-,16-,17+,19+/m1/s1
InChIKeyZQYDBVBHIQECKZ-BLWKUBRKSA-N
XLogP3.02
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.02
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,7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 3-methylpentanoate?
The IUPAC name of [(3S,7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 3-methylpentanoate (CID 129294616) is [(3S,7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 3-methylpentanoate.
What is the SMILES notation for [(3S,7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 3-methylpentanoate?
The canonical SMILES for [(3S,7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 3-methylpentanoate is C=C1C(=O)O[C@H]2CC3=C[C@@H](C/C(C)=C/[C@@H](OC(=O)CC(C)CC)[C@H]12)OC3=O.
What is the InChIKey of [(3S,7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 3-methylpentanoate?
The InChIKey is ZQYDBVBHIQECKZ-BLWKUBRKSA-N. The full InChI is InChI=1S/C21H26O6/c1-5-11(2)8-18(22)26-16-7-12(3)6-15-9-14(21(24)25-15)10-17-19(16)13(4)20(23)27-17/h7,9,11,15-17,19H,4-6,8,10H2,1-3H3/b12-7+/t11?,15-,16-,17+,19+/m1/s1.
What are the key properties of [(3S,7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 3-methylpentanoate?
[(3S,7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 3-methylpentanoate has a molecular weight of 374.43 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 3-methylpentanoate is sourced from PubChem (CID 129294616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).