[(1S,8S,9S,10R,11R,13R)-8-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-11-yl] (Z)-2-methylbut-2-enoate

C20H26O5 — CID 162972349

IUPAC[(1S,8S,9S,10R,11R,13R)-8-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-11-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1C[C@H]2O[C@]23Cc2occ(C)c2[C@@H](O)[C@]3(C)[C@H]1C
InChIInChI=1S/C20H26O5/c1-6-10(2)18(22)24-13-7-15-20(25-15)8-14-16(11(3)9-23-14)17(21)19(20,5)12(13)4/h6,9,12-13,15,17,21H,7-8H2,1-5H3/b10-6-/t12-,13+,15+,17+,19-,20+/m0/s1
InChIKeyHLIIVYQEGUVQGH-YTWFREBKSA-N
MW346.42 g/mol
LogP3.24
Rot. Bonds2

About [(1S,8S,9S,10R,11R,13R)-8-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-11-yl] (Z)-2-methylbut-2-enoate

[(1S,8S,9S,10R,11R,13R)-8-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-11-yl] (Z)-2-methylbut-2-enoate (PubChem CID 162972349) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is [(1S,8S,9S,10R,11R,13R)-8-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-11-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,8S,9S,10R,11R,13R)-8-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-11-yl] (Z)-2-methylbut-2-enoate
PubChem CID162972349
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name[(1S,8S,9S,10R,11R,13R)-8-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-11-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1C[C@H]2O[C@]23Cc2occ(C)c2[C@@H](O)[C@]3(C)[C@H]1C
InChIInChI=1S/C20H26O5/c1-6-10(2)18(22)24-13-7-15-20(25-15)8-14-16(11(3)9-23-14)17(21)19(20,5)12(13)4/h6,9,12-13,15,17,21H,7-8H2,1-5H3/b10-6-/t12-,13+,15+,17+,19-,20+/m0/s1
InChIKeyHLIIVYQEGUVQGH-YTWFREBKSA-N
XLogP3.24
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,8S,9S,10R,11R,13R)-8-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-11-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(1S,8S,9S,10R,11S,13R)-8-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-11-yl] 2-methylbut-2-enoate
CID 162972351
(6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-11-yl) 2-methylbut-2-enoate
CID 75051981
(6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-8-yl) (E)-2-methylbut-2-enoate
CID 5367739
[(1S,8S,9S,10S,11S,13R)-11-acetyloxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-8-yl] 2-methylpropanoate
CID 162979321
[(4S,4aS,5R,6S,8aS)-6-acetyloxy-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 101437897
[(4aS,5R,6S,7S,8aS)-3,4a,5-trimethyl-6-(2-methylbut-2-enoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-7-yl] 2-methylbut-2-enoate
CID 162957906
[(4S,4aS,5R,6S,8aS)-4-acetyloxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] 2-methylbut-2-enoate
CID 163019284
(4-acetyloxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl) 2-methylbut-2-enoate
CID 163019282
[3,4a,5-trimethyl-4-(2-methylbut-2-enoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate
CID 162881892
[(1S,3R,8R,9S,10R,11S,13R)-8-acetyloxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-11-yl] (Z)-2-methylbut-2-enoate
CID 177415244
[(4aR,5R,6S,8aS)-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl] 2-methylbut-2-enoate
CID 163022414
[(4S,4aR,5R,6S,8aS)-3,4a,5-trimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
CID 14414469

Frequently Asked Questions

What is the IUPAC name of [(1S,8S,9S,10R,11R,13R)-8-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-11-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1S,8S,9S,10R,11R,13R)-8-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-11-yl] (Z)-2-methylbut-2-enoate (CID 162972349) is [(1S,8S,9S,10R,11R,13R)-8-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-11-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,8S,9S,10R,11R,13R)-8-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-11-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,8S,9S,10R,11R,13R)-8-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-11-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1C[C@H]2O[C@]23Cc2occ(C)c2[C@@H](O)[C@]3(C)[C@H]1C.
What is the InChIKey of [(1S,8S,9S,10R,11R,13R)-8-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-11-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is HLIIVYQEGUVQGH-YTWFREBKSA-N. The full InChI is InChI=1S/C20H26O5/c1-6-10(2)18(22)24-13-7-15-20(25-15)8-14-16(11(3)9-23-14)17(21)19(20,5)12(13)4/h6,9,12-13,15,17,21H,7-8H2,1-5H3/b10-6-/t12-,13+,15+,17+,19-,20+/m0/s1.
What are the key properties of [(1S,8S,9S,10R,11R,13R)-8-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-11-yl] (Z)-2-methylbut-2-enoate?
[(1S,8S,9S,10R,11R,13R)-8-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-11-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 346.42 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8S,9S,10R,11R,13R)-8-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-11-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162972349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).