methyl (1R,3S,6Z,9S,11Z,13S)-7-acetyloxy-3-(2-methoxy-2-oxoethyl)-3-methyl-5,15-dioxo-9-prop-1-en-2-yl-4,14,16-trioxabicyclo[11.3.0]hexadeca-6,11-diene-12-carboxylate

C24H30O11 — CID 138976991

IUPACmethyl (1R,3S,6Z,9S,11Z,13S)-7-acetyloxy-3-(2-methoxy-2-oxoethyl)-3-methyl-5,15-dioxo-9-prop-1-en-2-yl-4,14,16-trioxabicyclo[11.3.0]hexadeca-6,11-diene-12-carboxylate
SMILESC=C(C)[C@H]1C/C=C(\C(=O)OC)[C@@H]2OC(=O)O[C@@H]2C[C@@](C)(CC(=O)OC)OC(=O)/C=C(\OC(C)=O)C1
InChIInChI=1S/C24H30O11/c1-13(2)15-7-8-17(22(28)31-6)21-18(33-23(29)34-21)11-24(4,12-20(27)30-5)35-19(26)10-16(9-15)32-14(3)25/h8,10,15,18,21H,1,7,9,11-12H2,2-6H3/b16-10-,17-8-/t15-,18+,21-,24-/m0/s1
InChIKeyDDOXPVFWHIYTKL-VMOMEBCDSA-N
MW494.49 g/mol
LogP2.68
Rot. Bonds5

About methyl (1R,3S,6Z,9S,11Z,13S)-7-acetyloxy-3-(2-methoxy-2-oxoethyl)-3-methyl-5,15-dioxo-9-prop-1-en-2-yl-4,14,16-trioxabicyclo[11.3.0]hexadeca-6,11-diene-12-carboxylate

methyl (1R,3S,6Z,9S,11Z,13S)-7-acetyloxy-3-(2-methoxy-2-oxoethyl)-3-methyl-5,15-dioxo-9-prop-1-en-2-yl-4,14,16-trioxabicyclo[11.3.0]hexadeca-6,11-diene-12-carboxylate (PubChem CID 138976991) has the molecular formula C24H30O11 and a molecular weight of 494.49 g/mol. Its IUPAC name is methyl (1R,3S,6Z,9S,11Z,13S)-7-acetyloxy-3-(2-methoxy-2-oxoethyl)-3-methyl-5,15-dioxo-9-prop-1-en-2-yl-4,14,16-trioxabicyclo[11.3.0]hexadeca-6,11-diene-12-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,6Z,9S,11Z,13S)-7-acetyloxy-3-(2-methoxy-2-oxoethyl)-3-methyl-5,15-dioxo-9-prop-1-en-2-yl-4,14,16-trioxabicyclo[11.3.0]hexadeca-6,11-diene-12-carboxylate
PubChem CID138976991
Molecular FormulaC24H30O11
Molecular Weight494.49 g/mol
Exact Mass494.18
IUPAC Namemethyl (1R,3S,6Z,9S,11Z,13S)-7-acetyloxy-3-(2-methoxy-2-oxoethyl)-3-methyl-5,15-dioxo-9-prop-1-en-2-yl-4,14,16-trioxabicyclo[11.3.0]hexadeca-6,11-diene-12-carboxylate
SMILESC=C(C)[C@H]1C/C=C(\C(=O)OC)[C@@H]2OC(=O)O[C@@H]2C[C@@](C)(CC(=O)OC)OC(=O)/C=C(\OC(C)=O)C1
InChIInChI=1S/C24H30O11/c1-13(2)15-7-8-17(22(28)31-6)21-18(33-23(29)34-21)11-24(4,12-20(27)30-5)35-19(26)10-16(9-15)32-14(3)25/h8,10,15,18,21H,1,7,9,11-12H2,2-6H3/b16-10-,17-8-/t15-,18+,21-,24-/m0/s1
InChIKeyDDOXPVFWHIYTKL-VMOMEBCDSA-N
XLogP2.68
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.49
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,3S,6Z,9S,11Z,13S)-7-acetyloxy-3-(2-methoxy-2-oxoethyl)-3-methyl-5,15-dioxo-9-prop-1-en-2-yl-4,14,16-trioxabicyclo[11.3.0]hexadeca-6,11-diene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,6Z,9S,11Z,13S)-7-acetyloxy-3-(2-methoxy-2-oxoethyl)-3-methyl-5,15-dioxo-9-prop-1-en-2-yl-4,14,16-trioxabicyclo[11.3.0]hexadeca-6,11-diene-12-carboxylate?
The IUPAC name of methyl (1R,3S,6Z,9S,11Z,13S)-7-acetyloxy-3-(2-methoxy-2-oxoethyl)-3-methyl-5,15-dioxo-9-prop-1-en-2-yl-4,14,16-trioxabicyclo[11.3.0]hexadeca-6,11-diene-12-carboxylate (CID 138976991) is methyl (1R,3S,6Z,9S,11Z,13S)-7-acetyloxy-3-(2-methoxy-2-oxoethyl)-3-methyl-5,15-dioxo-9-prop-1-en-2-yl-4,14,16-trioxabicyclo[11.3.0]hexadeca-6,11-diene-12-carboxylate.
What is the SMILES notation for methyl (1R,3S,6Z,9S,11Z,13S)-7-acetyloxy-3-(2-methoxy-2-oxoethyl)-3-methyl-5,15-dioxo-9-prop-1-en-2-yl-4,14,16-trioxabicyclo[11.3.0]hexadeca-6,11-diene-12-carboxylate?
The canonical SMILES for methyl (1R,3S,6Z,9S,11Z,13S)-7-acetyloxy-3-(2-methoxy-2-oxoethyl)-3-methyl-5,15-dioxo-9-prop-1-en-2-yl-4,14,16-trioxabicyclo[11.3.0]hexadeca-6,11-diene-12-carboxylate is C=C(C)[C@H]1C/C=C(\C(=O)OC)[C@@H]2OC(=O)O[C@@H]2C[C@@](C)(CC(=O)OC)OC(=O)/C=C(\OC(C)=O)C1.
What is the InChIKey of methyl (1R,3S,6Z,9S,11Z,13S)-7-acetyloxy-3-(2-methoxy-2-oxoethyl)-3-methyl-5,15-dioxo-9-prop-1-en-2-yl-4,14,16-trioxabicyclo[11.3.0]hexadeca-6,11-diene-12-carboxylate?
The InChIKey is DDOXPVFWHIYTKL-VMOMEBCDSA-N. The full InChI is InChI=1S/C24H30O11/c1-13(2)15-7-8-17(22(28)31-6)21-18(33-23(29)34-21)11-24(4,12-20(27)30-5)35-19(26)10-16(9-15)32-14(3)25/h8,10,15,18,21H,1,7,9,11-12H2,2-6H3/b16-10-,17-8-/t15-,18+,21-,24-/m0/s1.
What are the key properties of methyl (1R,3S,6Z,9S,11Z,13S)-7-acetyloxy-3-(2-methoxy-2-oxoethyl)-3-methyl-5,15-dioxo-9-prop-1-en-2-yl-4,14,16-trioxabicyclo[11.3.0]hexadeca-6,11-diene-12-carboxylate?
methyl (1R,3S,6Z,9S,11Z,13S)-7-acetyloxy-3-(2-methoxy-2-oxoethyl)-3-methyl-5,15-dioxo-9-prop-1-en-2-yl-4,14,16-trioxabicyclo[11.3.0]hexadeca-6,11-diene-12-carboxylate has a molecular weight of 494.49 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S,6Z,9S,11Z,13S)-7-acetyloxy-3-(2-methoxy-2-oxoethyl)-3-methyl-5,15-dioxo-9-prop-1-en-2-yl-4,14,16-trioxabicyclo[11.3.0]hexadeca-6,11-diene-12-carboxylate is sourced from PubChem (CID 138976991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).