[(1S,2S,5S,6R,7S,9R,10R,11R,13S,14S)-9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.02,6.011,13]tetradecan-7-yl] (Z)-2-methylbut-2-enoate

C20H28O8 — CID 14021410

IUPAC[(1S,2S,5S,6R,7S,9R,10R,11R,13S,14S)-9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.02,6.011,13]tetradecan-7-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1C[C@@](C)(O)[C@]2(O)[C@@H]3O[C@@H]3[C@@](C)(O)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]21
InChIInChI=1S/C20H28O8/c1-6-8(2)16(21)26-10-7-18(4,23)20(25)13(19(5,24)14-15(20)28-14)12-11(10)9(3)17(22)27-12/h6,9-15,23-25H,7H2,1-5H3/b8-6-/t9-,10-,11+,12-,13-,14-,15+,18+,19-,20+/m0/s1
InChIKeyIHWZOVIRSYMQAB-QQOUOVQHSA-N
MW396.44 g/mol
LogP0.08
Rot. Bonds2

About [(1S,2S,5S,6R,7S,9R,10R,11R,13S,14S)-9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.02,6.011,13]tetradecan-7-yl] (Z)-2-methylbut-2-enoate

[(1S,2S,5S,6R,7S,9R,10R,11R,13S,14S)-9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.02,6.011,13]tetradecan-7-yl] (Z)-2-methylbut-2-enoate (PubChem CID 14021410) has the molecular formula C20H28O8 and a molecular weight of 396.44 g/mol. Its IUPAC name is [(1S,2S,5S,6R,7S,9R,10R,11R,13S,14S)-9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.02,6.011,13]tetradecan-7-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,2S,5S,6R,7S,9R,10R,11R,13S,14S)-9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.02,6.011,13]tetradecan-7-yl] (Z)-2-methylbut-2-enoate
PubChem CID14021410
Molecular FormulaC20H28O8
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Name[(1S,2S,5S,6R,7S,9R,10R,11R,13S,14S)-9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.02,6.011,13]tetradecan-7-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1C[C@@](C)(O)[C@]2(O)[C@@H]3O[C@@H]3[C@@](C)(O)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]21
InChIInChI=1S/C20H28O8/c1-6-8(2)16(21)26-10-7-18(4,23)20(25)13(19(5,24)14-15(20)28-14)12-11(10)9(3)17(22)27-12/h6,9-15,23-25H,7H2,1-5H3/b8-6-/t9-,10-,11+,12-,13-,14-,15+,18+,19-,20+/m0/s1
InChIKeyIHWZOVIRSYMQAB-QQOUOVQHSA-N
XLogP0.08
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2S,5S,6R,7S,9R,10R,11R,13S,14S)-9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.02,6.011,13]tetradecan-7-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

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Eupatoroxin
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CID 122181865
[(1R,2R,3R,5S,9S,10S,11S,13R,14S)-2-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-3-yl] (E)-2-methylbut-2-enoate
CID 145952276
[(1S,2R,3R,5S,9S,10S,11R,13S,14R)-2-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-3-yl] (Z)-2-methylbut-2-enoate
CID 145953338
[(1S,2R,3R,5S,9S,10S,11R,13S,14R)-2-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-3-yl] (E)-2-methylbut-2-enoate
CID 145954244
[(1R,2R,3R,5S,9S,10S,11S,12R,13S)-2,11,12-trihydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-3-yl] (Z)-2-methylbut-2-enoate
CID 145960558
[(1R,2R,3R,5S,9S,10S,11S,13R,14S)-2-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-3-yl] (Z)-2-methylbut-2-enoate
CID 145962499

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,6R,7S,9R,10R,11R,13S,14S)-9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.02,6.011,13]tetradecan-7-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1S,2S,5S,6R,7S,9R,10R,11R,13S,14S)-9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.02,6.011,13]tetradecan-7-yl] (Z)-2-methylbut-2-enoate (CID 14021410) is [(1S,2S,5S,6R,7S,9R,10R,11R,13S,14S)-9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.02,6.011,13]tetradecan-7-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,2S,5S,6R,7S,9R,10R,11R,13S,14S)-9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.02,6.011,13]tetradecan-7-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,2S,5S,6R,7S,9R,10R,11R,13S,14S)-9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.02,6.011,13]tetradecan-7-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@H]1C[C@@](C)(O)[C@]2(O)[C@@H]3O[C@@H]3[C@@](C)(O)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]21.
What is the InChIKey of [(1S,2S,5S,6R,7S,9R,10R,11R,13S,14S)-9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.02,6.011,13]tetradecan-7-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is IHWZOVIRSYMQAB-QQOUOVQHSA-N. The full InChI is InChI=1S/C20H28O8/c1-6-8(2)16(21)26-10-7-18(4,23)20(25)13(19(5,24)14-15(20)28-14)12-11(10)9(3)17(22)27-12/h6,9-15,23-25H,7H2,1-5H3/b8-6-/t9-,10-,11+,12-,13-,14-,15+,18+,19-,20+/m0/s1.
What are the key properties of [(1S,2S,5S,6R,7S,9R,10R,11R,13S,14S)-9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.02,6.011,13]tetradecan-7-yl] (Z)-2-methylbut-2-enoate?
[(1S,2S,5S,6R,7S,9R,10R,11R,13S,14S)-9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.02,6.011,13]tetradecan-7-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 396.44 g/mol, XLogP of 0.08, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,6R,7S,9R,10R,11R,13S,14S)-9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.02,6.011,13]tetradecan-7-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 14021410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).