methyl (1S,5R,7R,10S,11E,14R)-7-methyl-3,9-dioxo-14-prop-1-en-2-yl-4,16,17-trioxatetracyclo[10.3.1.12,5.17,10]octadeca-2(18),11-diene-11-carboxylate

C21H24O7 — CID 23625707

IUPACmethyl (1S,5R,7R,10S,11E,14R)-7-methyl-3,9-dioxo-14-prop-1-en-2-yl-4,16,17-trioxatetracyclo[10.3.1.12,5.17,10]octadeca-2(18),11-diene-11-carboxylate
SMILESC=C(C)[C@H]1C/C2=C(\C(=O)OC)[C@@H]3O[C@@](C)(CC3=O)C[C@@H]3C=C(C(=O)O3)[C@H](C1)O2
InChIInChI=1S/C21H24O7/c1-10(2)11-5-15-13-7-12(26-19(13)23)8-21(3)9-14(22)18(28-21)17(20(24)25-4)16(6-11)27-15/h7,11-12,15,18H,1,5-6,8-9H2,2-4H3/b17-16+/t11-,12+,15+,18-,21-/m1/s1
InChIKeyUNTGQDGFBQQJKZ-SUCYXBIQSA-N
MW388.42 g/mol
LogP2.16
Rot. Bonds2

About methyl (1S,5R,7R,10S,11E,14R)-7-methyl-3,9-dioxo-14-prop-1-en-2-yl-4,16,17-trioxatetracyclo[10.3.1.12,5.17,10]octadeca-2(18),11-diene-11-carboxylate

methyl (1S,5R,7R,10S,11E,14R)-7-methyl-3,9-dioxo-14-prop-1-en-2-yl-4,16,17-trioxatetracyclo[10.3.1.12,5.17,10]octadeca-2(18),11-diene-11-carboxylate (PubChem CID 23625707) has the molecular formula C21H24O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is methyl (1S,5R,7R,10S,11E,14R)-7-methyl-3,9-dioxo-14-prop-1-en-2-yl-4,16,17-trioxatetracyclo[10.3.1.12,5.17,10]octadeca-2(18),11-diene-11-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R,7R,10S,11E,14R)-7-methyl-3,9-dioxo-14-prop-1-en-2-yl-4,16,17-trioxatetracyclo[10.3.1.12,5.17,10]octadeca-2(18),11-diene-11-carboxylate
PubChem CID23625707
Molecular FormulaC21H24O7
Molecular Weight388.42 g/mol
Exact Mass388.15
IUPAC Namemethyl (1S,5R,7R,10S,11E,14R)-7-methyl-3,9-dioxo-14-prop-1-en-2-yl-4,16,17-trioxatetracyclo[10.3.1.12,5.17,10]octadeca-2(18),11-diene-11-carboxylate
SMILESC=C(C)[C@H]1C/C2=C(\C(=O)OC)[C@@H]3O[C@@](C)(CC3=O)C[C@@H]3C=C(C(=O)O3)[C@H](C1)O2
InChIInChI=1S/C21H24O7/c1-10(2)11-5-15-13-7-12(26-19(13)23)8-21(3)9-14(22)18(28-21)17(20(24)25-4)16(6-11)27-15/h7,11-12,15,18H,1,5-6,8-9H2,2-4H3/b17-16+/t11-,12+,15+,18-,21-/m1/s1
InChIKeyUNTGQDGFBQQJKZ-SUCYXBIQSA-N
XLogP2.16
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1S,5R,7R,10S,11E,14R)-7-methyl-3,9-dioxo-14-prop-1-en-2-yl-4,16,17-trioxatetracyclo[10.3.1.12,5.17,10]octadeca-2(18),11-diene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R,7R,10S,11E,14R)-7-methyl-3,9-dioxo-14-prop-1-en-2-yl-4,16,17-trioxatetracyclo[10.3.1.12,5.17,10]octadeca-2(18),11-diene-11-carboxylate?
The IUPAC name of methyl (1S,5R,7R,10S,11E,14R)-7-methyl-3,9-dioxo-14-prop-1-en-2-yl-4,16,17-trioxatetracyclo[10.3.1.12,5.17,10]octadeca-2(18),11-diene-11-carboxylate (CID 23625707) is methyl (1S,5R,7R,10S,11E,14R)-7-methyl-3,9-dioxo-14-prop-1-en-2-yl-4,16,17-trioxatetracyclo[10.3.1.12,5.17,10]octadeca-2(18),11-diene-11-carboxylate.
What is the SMILES notation for methyl (1S,5R,7R,10S,11E,14R)-7-methyl-3,9-dioxo-14-prop-1-en-2-yl-4,16,17-trioxatetracyclo[10.3.1.12,5.17,10]octadeca-2(18),11-diene-11-carboxylate?
The canonical SMILES for methyl (1S,5R,7R,10S,11E,14R)-7-methyl-3,9-dioxo-14-prop-1-en-2-yl-4,16,17-trioxatetracyclo[10.3.1.12,5.17,10]octadeca-2(18),11-diene-11-carboxylate is C=C(C)[C@H]1C/C2=C(\C(=O)OC)[C@@H]3O[C@@](C)(CC3=O)C[C@@H]3C=C(C(=O)O3)[C@H](C1)O2.
What is the InChIKey of methyl (1S,5R,7R,10S,11E,14R)-7-methyl-3,9-dioxo-14-prop-1-en-2-yl-4,16,17-trioxatetracyclo[10.3.1.12,5.17,10]octadeca-2(18),11-diene-11-carboxylate?
The InChIKey is UNTGQDGFBQQJKZ-SUCYXBIQSA-N. The full InChI is InChI=1S/C21H24O7/c1-10(2)11-5-15-13-7-12(26-19(13)23)8-21(3)9-14(22)18(28-21)17(20(24)25-4)16(6-11)27-15/h7,11-12,15,18H,1,5-6,8-9H2,2-4H3/b17-16+/t11-,12+,15+,18-,21-/m1/s1.
What are the key properties of methyl (1S,5R,7R,10S,11E,14R)-7-methyl-3,9-dioxo-14-prop-1-en-2-yl-4,16,17-trioxatetracyclo[10.3.1.12,5.17,10]octadeca-2(18),11-diene-11-carboxylate?
methyl (1S,5R,7R,10S,11E,14R)-7-methyl-3,9-dioxo-14-prop-1-en-2-yl-4,16,17-trioxatetracyclo[10.3.1.12,5.17,10]octadeca-2(18),11-diene-11-carboxylate has a molecular weight of 388.42 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R,7R,10S,11E,14R)-7-methyl-3,9-dioxo-14-prop-1-en-2-yl-4,16,17-trioxatetracyclo[10.3.1.12,5.17,10]octadeca-2(18),11-diene-11-carboxylate is sourced from PubChem (CID 23625707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).