[(1R,2S,13S)-16,16-dimethyl-4,11-dioxo-3,12,15,17,19-pentaoxatricyclo[11.6.0.014,18]nonadec-7-en-2-yl]methyl pent-4-enoate

C22H30O9 — CID 6612668

IUPAC[(1R,2S,13S)-16,16-dimethyl-4,11-dioxo-3,12,15,17,19-pentaoxatricyclo[11.6.0.014,18]nonadec-7-en-2-yl]methyl pent-4-enoate
SMILESC=CCCC(=O)OC[C@@H]1OC(=O)CCC=CCCC(=O)O[C@@H]2C3OC(C)(C)OC3O[C@H]12
InChIInChI=1S/C22H30O9/c1-4-5-10-15(23)26-13-14-18-19(20-21(29-18)31-22(2,3)30-20)28-17(25)12-9-7-6-8-11-16(24)27-14/h4,6-7,14,18-21H,1,5,8-13H2,2-3H3/t14-,18+,19-,20?,21?/m0/s1
InChIKeyUMVQFHGWORZOMP-OQPFHGLCSA-N
MW438.47 g/mol
LogP2.33
Rot. Bonds5

About [(1R,2S,13S)-16,16-dimethyl-4,11-dioxo-3,12,15,17,19-pentaoxatricyclo[11.6.0.014,18]nonadec-7-en-2-yl]methyl pent-4-enoate

[(1R,2S,13S)-16,16-dimethyl-4,11-dioxo-3,12,15,17,19-pentaoxatricyclo[11.6.0.014,18]nonadec-7-en-2-yl]methyl pent-4-enoate (PubChem CID 6612668) has the molecular formula C22H30O9 and a molecular weight of 438.47 g/mol. Its IUPAC name is [(1R,2S,13S)-16,16-dimethyl-4,11-dioxo-3,12,15,17,19-pentaoxatricyclo[11.6.0.014,18]nonadec-7-en-2-yl]methyl pent-4-enoate.

Molecular Properties

Compound Name[(1R,2S,13S)-16,16-dimethyl-4,11-dioxo-3,12,15,17,19-pentaoxatricyclo[11.6.0.014,18]nonadec-7-en-2-yl]methyl pent-4-enoate
PubChem CID6612668
Molecular FormulaC22H30O9
Molecular Weight438.47 g/mol
Exact Mass438.19
IUPAC Name[(1R,2S,13S)-16,16-dimethyl-4,11-dioxo-3,12,15,17,19-pentaoxatricyclo[11.6.0.014,18]nonadec-7-en-2-yl]methyl pent-4-enoate
SMILESC=CCCC(=O)OC[C@@H]1OC(=O)CCC=CCCC(=O)O[C@@H]2C3OC(C)(C)OC3O[C@H]12
InChIInChI=1S/C22H30O9/c1-4-5-10-15(23)26-13-14-18-19(20-21(29-18)31-22(2,3)30-20)28-17(25)12-9-7-6-8-11-16(24)27-14/h4,6-7,14,18-21H,1,5,8-13H2,2-3H3/t14-,18+,19-,20?,21?/m0/s1
InChIKeyUMVQFHGWORZOMP-OQPFHGLCSA-N
XLogP2.33
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,13S)-16,16-dimethyl-4,11-dioxo-3,12,15,17,19-pentaoxatricyclo[11.6.0.014,18]nonadec-7-en-2-yl]methyl pent-4-enoate?
The IUPAC name of [(1R,2S,13S)-16,16-dimethyl-4,11-dioxo-3,12,15,17,19-pentaoxatricyclo[11.6.0.014,18]nonadec-7-en-2-yl]methyl pent-4-enoate (CID 6612668) is [(1R,2S,13S)-16,16-dimethyl-4,11-dioxo-3,12,15,17,19-pentaoxatricyclo[11.6.0.014,18]nonadec-7-en-2-yl]methyl pent-4-enoate.
What is the SMILES notation for [(1R,2S,13S)-16,16-dimethyl-4,11-dioxo-3,12,15,17,19-pentaoxatricyclo[11.6.0.014,18]nonadec-7-en-2-yl]methyl pent-4-enoate?
The canonical SMILES for [(1R,2S,13S)-16,16-dimethyl-4,11-dioxo-3,12,15,17,19-pentaoxatricyclo[11.6.0.014,18]nonadec-7-en-2-yl]methyl pent-4-enoate is C=CCCC(=O)OC[C@@H]1OC(=O)CCC=CCCC(=O)O[C@@H]2C3OC(C)(C)OC3O[C@H]12.
What is the InChIKey of [(1R,2S,13S)-16,16-dimethyl-4,11-dioxo-3,12,15,17,19-pentaoxatricyclo[11.6.0.014,18]nonadec-7-en-2-yl]methyl pent-4-enoate?
The InChIKey is UMVQFHGWORZOMP-OQPFHGLCSA-N. The full InChI is InChI=1S/C22H30O9/c1-4-5-10-15(23)26-13-14-18-19(20-21(29-18)31-22(2,3)30-20)28-17(25)12-9-7-6-8-11-16(24)27-14/h4,6-7,14,18-21H,1,5,8-13H2,2-3H3/t14-,18+,19-,20?,21?/m0/s1.
What are the key properties of [(1R,2S,13S)-16,16-dimethyl-4,11-dioxo-3,12,15,17,19-pentaoxatricyclo[11.6.0.014,18]nonadec-7-en-2-yl]methyl pent-4-enoate?
[(1R,2S,13S)-16,16-dimethyl-4,11-dioxo-3,12,15,17,19-pentaoxatricyclo[11.6.0.014,18]nonadec-7-en-2-yl]methyl pent-4-enoate has a molecular weight of 438.47 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,13S)-16,16-dimethyl-4,11-dioxo-3,12,15,17,19-pentaoxatricyclo[11.6.0.014,18]nonadec-7-en-2-yl]methyl pent-4-enoate is sourced from PubChem (CID 6612668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).