prop-2-enyl (E)-4-[(1S,11S,13R)-7,15-dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]but-2-enoate

C22H26O7 — CID 102572170

IUPACprop-2-enyl (E)-4-[(1S,11S,13R)-7,15-dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]but-2-enoate
SMILESC=CCOC(=O)/C=C/C[C@H]1C[C@H]2CC(O)C[C@H](Cc3cccc(O)c3C(=O)O1)O2
InChIInChI=1S/C22H26O7/c1-2-9-27-20(25)8-4-6-16-13-18-12-15(23)11-17(28-18)10-14-5-3-7-19(24)21(14)22(26)29-16/h2-5,7-8,15-18,23-24H,1,6,9-13H2/b8-4+/t15?,16-,17-,18+/m0/s1
InChIKeyHRLOYXQYAHGLSB-FIAHKBMISA-N
MW402.44 g/mol
LogP2.45
Rot. Bonds5

About prop-2-enyl (E)-4-[(1S,11S,13R)-7,15-dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]but-2-enoate

prop-2-enyl (E)-4-[(1S,11S,13R)-7,15-dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]but-2-enoate (PubChem CID 102572170) has the molecular formula C22H26O7 and a molecular weight of 402.44 g/mol. Its IUPAC name is prop-2-enyl (E)-4-[(1S,11S,13R)-7,15-dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]but-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E)-4-[(1S,11S,13R)-7,15-dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]but-2-enoate
PubChem CID102572170
Molecular FormulaC22H26O7
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Nameprop-2-enyl (E)-4-[(1S,11S,13R)-7,15-dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]but-2-enoate
SMILESC=CCOC(=O)/C=C/C[C@H]1C[C@H]2CC(O)C[C@H](Cc3cccc(O)c3C(=O)O1)O2
InChIInChI=1S/C22H26O7/c1-2-9-27-20(25)8-4-6-16-13-18-12-15(23)11-17(28-18)10-14-5-3-7-19(24)21(14)22(26)29-16/h2-5,7-8,15-18,23-24H,1,6,9-13H2/b8-4+/t15?,16-,17-,18+/m0/s1
InChIKeyHRLOYXQYAHGLSB-FIAHKBMISA-N
XLogP2.45
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1S,11S,13R,15R)-7,15-dihydroxy-11-prop-2-enyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one
CID 11771519
(2Z)-N-[(E)-3-[(1S)-7,15-dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]hepta-2,4-dienamide
CID 173491309
7-hydroxy-11-[(E)-4-methoxybut-2-enyl]-15-methyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one
CID 59093276
7,15-dihydroxy-11-propyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one
CID 20725858
prop-2-enyl (E)-4-[(4S,6R,7S,9E)-6,7,16-trimethyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraen-4-yl]but-2-enoate
CID 59093298
[(1S,11S,13R,15R)-7-hydroxy-9-oxo-11-[(E)-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]prop-2-enyl]-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-15-yl] acetate
CID 101335925
(2Z,4Z)-N-[(Z)-3-[(1S,11S,13S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]hepta-2,4-dienamide
CID 56958544
prop-2-enyl (E)-4-[(9E)-16-methoxy-6-(methoxymethoxy)-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]but-2-enoate
CID 89257970
(1S,11S,13R,15R)-7-(methoxymethoxy)-15-phenylmethoxy-11-prop-2-enyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one
CID 11775334
(3S)-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 10921069
(2Z,4Z)-N-[(E)-3-[(6E)-7-ethenyl-11-hydroxy-6-(1-hydroxyethenyl)-5-oxo-4,13-dioxabicyclo[7.3.1]tridec-6-en-3-yl]prop-1-enyl]hepta-2,4-dienamide
CID 142078601
pentyl N-[(E)-3-[(9E)-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]carbamate
CID 10297340

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E)-4-[(1S,11S,13R)-7,15-dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]but-2-enoate?
The IUPAC name of prop-2-enyl (E)-4-[(1S,11S,13R)-7,15-dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]but-2-enoate (CID 102572170) is prop-2-enyl (E)-4-[(1S,11S,13R)-7,15-dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]but-2-enoate.
What is the SMILES notation for prop-2-enyl (E)-4-[(1S,11S,13R)-7,15-dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]but-2-enoate?
The canonical SMILES for prop-2-enyl (E)-4-[(1S,11S,13R)-7,15-dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]but-2-enoate is C=CCOC(=O)/C=C/C[C@H]1C[C@H]2CC(O)C[C@H](Cc3cccc(O)c3C(=O)O1)O2.
What is the InChIKey of prop-2-enyl (E)-4-[(1S,11S,13R)-7,15-dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]but-2-enoate?
The InChIKey is HRLOYXQYAHGLSB-FIAHKBMISA-N. The full InChI is InChI=1S/C22H26O7/c1-2-9-27-20(25)8-4-6-16-13-18-12-15(23)11-17(28-18)10-14-5-3-7-19(24)21(14)22(26)29-16/h2-5,7-8,15-18,23-24H,1,6,9-13H2/b8-4+/t15?,16-,17-,18+/m0/s1.
What are the key properties of prop-2-enyl (E)-4-[(1S,11S,13R)-7,15-dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]but-2-enoate?
prop-2-enyl (E)-4-[(1S,11S,13R)-7,15-dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]but-2-enoate has a molecular weight of 402.44 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E)-4-[(1S,11S,13R)-7,15-dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]but-2-enoate is sourced from PubChem (CID 102572170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).