[(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

C19H22O8 — CID 163001817

IUPAC[(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
SMILESC=C(OC)C(=O)O[C@H]1C[C@@]23O[C@@H]2CC/C(=C/[C@H]2OC(=O)C(=C)[C@H]12)CO[C@H]3O
InChIInChI=1S/C19H22O8/c1-9-15-12(25-16(9)20)6-11-4-5-14-19(27-14,18(22)24-8-11)7-13(15)26-17(21)10(2)23-3/h6,12-15,18,22H,1-2,4-5,7-8H2,3H3/b11-6-/t12-,13+,14-,15+,18-,19-/m1/s1
InChIKeyVRWCUUDDJCWFII-ULYHCOEVSA-N
MW378.38 g/mol
LogP0.75
Rot. Bonds3

About [(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

[(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 (PubChem CID 163001817) has the molecular formula C19H22O8 and a molecular weight of 378.38 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163001817
Molecular FormulaC19H22O8
Molecular Weight378.38 g/mol
Exact Mass378.13
IUPAC Name[(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
SMILESC=C(OC)C(=O)O[C@H]1C[C@@]23O[C@@H]2CC/C(=C/[C@H]2OC(=O)C(=C)[C@H]12)CO[C@H]3O
InChIInChI=1S/C19H22O8/c1-9-15-12(25-16(9)20)6-11-4-5-14-19(27-14,18(22)24-8-11)7-13(15)26-17(21)10(2)23-3/h6,12-15,18,22H,1-2,4-5,7-8H2,3H3/b11-6-/t12-,13+,14-,15+,18-,19-/m1/s1
InChIKeyVRWCUUDDJCWFII-ULYHCOEVSA-N
XLogP0.75
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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 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-(hydroxymethyl)prop-2-enoate
CID 5281472
[(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
(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
[(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
[(1R,2S,4R,6R,8R,9E,11S)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
CID 163080154
(8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 2-methylbut-2-enoate
CID 3478765
[(1R,2R,4S,6R,8R,11S)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
CID 163080161
(6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-methylprop-2-enoate
CID 163086151
[(1R,2Z,4S,8R,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate
CID 163099940
[(1S,2Z,4R,8R,9R,11R,12S)-1,12-dihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylprop-2-enoate
CID 102461444
[(1R,2S,4R,6R,9E,11R)-2-acetyloxy-9-formyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate
CID 162940933
[(1S,2E,4S,8R,9S,11S)-1-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylprop-2-enoate
CID 163103476

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C(OC)C(=O)O[C@H]1C[C@@]23O[C@@H]2CC/C(=C/[C@H]2OC(=O)C(=C)[C@H]12)CO[C@H]3O.
What is the InChIKey of [(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?
The InChIKey is VRWCUUDDJCWFII-ULYHCOEVSA-N. The full InChI is InChI=1S/C19H22O8/c1-9-15-12(25-16(9)20)6-11-4-5-14-19(27-14,18(22)24-8-11)7-13(15)26-17(21)10(2)23-3/h6,12-15,18,22H,1-2,4-5,7-8H2,3H3/b11-6-/t12-,13+,14-,15+,18-,19-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 378.38 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163001817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).