[(1S,3S,7R,8S,13R,15S)-15-hydroxy-6-methylidene-5-oxo-4,14,16-trioxatetracyclo[8.4.3.01,13.03,7]heptadec-9-en-8-yl] 2-methylprop-2-enoate

C19H22O7 — CID 162909148

IUPAC[(1S,3S,7R,8S,13R,15S)-15-hydroxy-6-methylidene-5-oxo-4,14,16-trioxatetracyclo[8.4.3.01,13.03,7]heptadec-9-en-8-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1C=C2CC[C@H]3O[C@]3(C[C@@H]3OC(=O)C(=C)[C@@H]13)[C@@H](O)OC2
InChIInChI=1S/C19H22O7/c1-9(2)16(20)24-12-6-11-4-5-14-19(26-14,18(22)23-8-11)7-13-15(12)10(3)17(21)25-13/h6,12-15,18,22H,1,3-5,7-8H2,2H3/t12-,13-,14+,15-,18-,19-/m0/s1
InChIKeyJESBWCSVEJQENS-WREGWWGESA-N
MW362.38 g/mol
LogP1.17
Rot. Bonds2

About [(1S,3S,7R,8S,13R,15S)-15-hydroxy-6-methylidene-5-oxo-4,14,16-trioxatetracyclo[8.4.3.01,13.03,7]heptadec-9-en-8-yl] 2-methylprop-2-enoate

[(1S,3S,7R,8S,13R,15S)-15-hydroxy-6-methylidene-5-oxo-4,14,16-trioxatetracyclo[8.4.3.01,13.03,7]heptadec-9-en-8-yl] 2-methylprop-2-enoate (PubChem CID 162909148) has the molecular formula C19H22O7 and a molecular weight of 362.38 g/mol. Its IUPAC name is [(1S,3S,7R,8S,13R,15S)-15-hydroxy-6-methylidene-5-oxo-4,14,16-trioxatetracyclo[8.4.3.01,13.03,7]heptadec-9-en-8-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(1S,3S,7R,8S,13R,15S)-15-hydroxy-6-methylidene-5-oxo-4,14,16-trioxatetracyclo[8.4.3.01,13.03,7]heptadec-9-en-8-yl] 2-methylprop-2-enoate
PubChem CID162909148
Molecular FormulaC19H22O7
Molecular Weight362.38 g/mol
Exact Mass362.14
IUPAC Name[(1S,3S,7R,8S,13R,15S)-15-hydroxy-6-methylidene-5-oxo-4,14,16-trioxatetracyclo[8.4.3.01,13.03,7]heptadec-9-en-8-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1C=C2CC[C@H]3O[C@]3(C[C@@H]3OC(=O)C(=C)[C@@H]13)[C@@H](O)OC2
InChIInChI=1S/C19H22O7/c1-9(2)16(20)24-12-6-11-4-5-14-19(26-14,18(22)23-8-11)7-13-15(12)10(3)17(21)25-13/h6,12-15,18,22H,1,3-5,7-8H2,2H3/t12-,13-,14+,15-,18-,19-/m0/s1
InChIKeyJESBWCSVEJQENS-WREGWWGESA-N
XLogP1.17
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,3S,7R,8S,13R,15S)-15-hydroxy-6-methylidene-5-oxo-4,14,16-trioxatetracyclo[8.4.3.01,13.03,7]heptadec-9-en-8-yl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[(1R,3S,4R,8R,9Z,13R,15R)-15-hydroxy-5-methylidene-6-oxo-7,14,16-trioxatetracyclo[8.4.3.01,13.04,8]heptadec-9-en-3-yl] 2-methoxyprop-2-enoate
CID 163001817
[(1R,3S,4R,8R,9Z,13R,15R)-15-hydroxy-5-methylidene-6-oxo-7,14,16-trioxatetracyclo[8.4.3.01,13.04,8]heptadec-9-en-3-yl] 2-(hydroxymethyl)prop-2-enoate
CID 5281472
(15-hydroxy-5-methylidene-6-oxo-7,14,16-trioxatetracyclo[8.4.3.01,13.04,8]heptadec-9-en-3-yl) 2-methylpropanoate
CID 3493167
[(1R,3S,4R,8R,9Z,13R)-15-hydroxy-5-methylidene-6-oxo-7,14,16-trioxatetracyclo[8.4.3.01,13.04,8]heptadec-9-en-3-yl] 2-methylpropanoate
CID 15726882
[(1S,3S,5R,8E,10R,11S)-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] (Z)-2-methylbut-2-enoate
CID 162997824
[(1S,3S,5R,8Z,10R,11S)-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] (E)-2-methylbut-2-enoate
CID 163193333
[(1S,3S,5S,10R,11R)-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] acetate
CID 91381957
[10-(hydroxymethyl)-1-methyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] 2-methylprop-2-enoate
CID 3478762
(9-hydroxy-6-methyl-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl) 2-methylbut-2-enoate
CID 75053405
[(3aR,4R,5Z,9R,11aS)-9-hydroxy-6-methyl-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] acetate
CID 101168228
[(1R,3S,7R,8R,9Z)-1,10-dimethyl-6-methylidene-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-9,11-dien-8-yl] (3R)-3-hydroxy-2-methylidenebutanoate
CID 162993631
[(3aS,4R,6R,9S,10R,11aS)-6,9-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 163065822

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,7R,8S,13R,15S)-15-hydroxy-6-methylidene-5-oxo-4,14,16-trioxatetracyclo[8.4.3.01,13.03,7]heptadec-9-en-8-yl] 2-methylprop-2-enoate?
The IUPAC name of [(1S,3S,7R,8S,13R,15S)-15-hydroxy-6-methylidene-5-oxo-4,14,16-trioxatetracyclo[8.4.3.01,13.03,7]heptadec-9-en-8-yl] 2-methylprop-2-enoate (CID 162909148) is [(1S,3S,7R,8S,13R,15S)-15-hydroxy-6-methylidene-5-oxo-4,14,16-trioxatetracyclo[8.4.3.01,13.03,7]heptadec-9-en-8-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(1S,3S,7R,8S,13R,15S)-15-hydroxy-6-methylidene-5-oxo-4,14,16-trioxatetracyclo[8.4.3.01,13.03,7]heptadec-9-en-8-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(1S,3S,7R,8S,13R,15S)-15-hydroxy-6-methylidene-5-oxo-4,14,16-trioxatetracyclo[8.4.3.01,13.03,7]heptadec-9-en-8-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@H]1C=C2CC[C@H]3O[C@]3(C[C@@H]3OC(=O)C(=C)[C@@H]13)[C@@H](O)OC2.
What is the InChIKey of [(1S,3S,7R,8S,13R,15S)-15-hydroxy-6-methylidene-5-oxo-4,14,16-trioxatetracyclo[8.4.3.01,13.03,7]heptadec-9-en-8-yl] 2-methylprop-2-enoate?
The InChIKey is JESBWCSVEJQENS-WREGWWGESA-N. The full InChI is InChI=1S/C19H22O7/c1-9(2)16(20)24-12-6-11-4-5-14-19(26-14,18(22)23-8-11)7-13-15(12)10(3)17(21)25-13/h6,12-15,18,22H,1,3-5,7-8H2,2H3/t12-,13-,14+,15-,18-,19-/m0/s1.
What are the key properties of [(1S,3S,7R,8S,13R,15S)-15-hydroxy-6-methylidene-5-oxo-4,14,16-trioxatetracyclo[8.4.3.01,13.03,7]heptadec-9-en-8-yl] 2-methylprop-2-enoate?
[(1S,3S,7R,8S,13R,15S)-15-hydroxy-6-methylidene-5-oxo-4,14,16-trioxatetracyclo[8.4.3.01,13.03,7]heptadec-9-en-8-yl] 2-methylprop-2-enoate has a molecular weight of 362.38 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,7R,8S,13R,15S)-15-hydroxy-6-methylidene-5-oxo-4,14,16-trioxatetracyclo[8.4.3.01,13.03,7]heptadec-9-en-8-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 162909148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).