[(2Z,4S,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (E)-2-methylbut-2-enoate

C20H22O7 — CID 162953460

IUPAC[(2Z,4S,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (E)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@H]2/C=C(/C)C3=CC(=O)[C@](C)(O3)[C@@H](O)[C@@H](OC(=O)/C(C)=C/C)[C@@H]12
InChIInChI=1S/C20H22O7/c1-6-9(2)18(23)26-16-15-11(4)19(24)25-13(15)7-10(3)12-8-14(21)20(5,27-12)17(16)22/h6-8,13,15-17,22H,4H2,1-3,5H3/b9-6+,10-7-/t13-,15-,16-,17-,20-/m0/s1
InChIKeyGDZUNXYZSHAMFN-QJUQAGRASA-N
MW374.39 g/mol
LogP1.52
Rot. Bonds2

About [(2Z,4S,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (E)-2-methylbut-2-enoate

[(2Z,4S,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (E)-2-methylbut-2-enoate (PubChem CID 162953460) has the molecular formula C20H22O7 and a molecular weight of 374.39 g/mol. Its IUPAC name is [(2Z,4S,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(2Z,4S,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (E)-2-methylbut-2-enoate
PubChem CID162953460
Molecular FormulaC20H22O7
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Name[(2Z,4S,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (E)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@H]2/C=C(/C)C3=CC(=O)[C@](C)(O3)[C@@H](O)[C@@H](OC(=O)/C(C)=C/C)[C@@H]12
InChIInChI=1S/C20H22O7/c1-6-9(2)18(23)26-16-15-11(4)19(24)25-13(15)7-10(3)12-8-14(21)20(5,27-12)17(16)22/h6-8,13,15-17,22H,4H2,1-3,5H3/b9-6+,10-7-/t13-,15-,16-,17-,20-/m0/s1
InChIKeyGDZUNXYZSHAMFN-QJUQAGRASA-N
XLogP1.52
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2Z,4S,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (E)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(2Z,4S,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (E)-2-(acetyloxymethyl)but-2-enoate
CID 162960451
[(2Z,4R,9S,11R)-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (E)-2-methylbut-2-enoate
CID 11983269
[(2Z,4R,8R,9S,11R)-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (E)-2-methylbut-2-enoate
CID 10618365
[(2Z,4R,8S,9S,10S,11R)-10-acetyloxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] 2-methylprop-2-enoate
CID 163070949
[(2S,4S,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate
CID 162952748
[(3aS,4S,5S,6S,10E,11aR)-5,6-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 163024323
[(3aS,4R,5R,6R)-5,6-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate
CID 91179570
[(2Z,8R,9R,11R)-2-(hydroxymethyl)-11-methyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] 2-methylbut-2-enoate
CID 163185002
[2-(hydroxymethyl)-11-methyl-7-methylidene-9-(2-methylprop-2-enoyloxy)-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-10-yl] 3-methylbut-2-enoate
CID 162968021
[(3aS,4S,5R,6E,10E,11aS)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162958475
(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

Frequently Asked Questions

What is the IUPAC name of [(2Z,4S,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(2Z,4S,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (E)-2-methylbut-2-enoate (CID 162953460) is [(2Z,4S,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(2Z,4S,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(2Z,4S,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (E)-2-methylbut-2-enoate is C=C1C(=O)O[C@H]2/C=C(/C)C3=CC(=O)[C@](C)(O3)[C@@H](O)[C@@H](OC(=O)/C(C)=C/C)[C@@H]12.
What is the InChIKey of [(2Z,4S,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (E)-2-methylbut-2-enoate?
The InChIKey is GDZUNXYZSHAMFN-QJUQAGRASA-N. The full InChI is InChI=1S/C20H22O7/c1-6-9(2)18(23)26-16-15-11(4)19(24)25-13(15)7-10(3)12-8-14(21)20(5,27-12)17(16)22/h6-8,13,15-17,22H,4H2,1-3,5H3/b9-6+,10-7-/t13-,15-,16-,17-,20-/m0/s1.
What are the key properties of [(2Z,4S,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (E)-2-methylbut-2-enoate?
[(2Z,4S,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (E)-2-methylbut-2-enoate has a molecular weight of 374.39 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,4S,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 162953460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).