[(1R,2Z,4S,8R,9R,11S)-1-hydroxy-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

C20H26O6 — CID 162982463

IUPAC[(1R,2Z,4S,8R,9R,11S)-1-hydroxy-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
SMILESC=C1C(=O)O[C@H]2/C=C(/C)[C@@]3(O)CC[C@@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3
InChIInChI=1S/C20H26O6/c1-6-11(2)17(21)25-15-10-19(5)7-8-20(23,26-19)12(3)9-14-16(15)13(4)18(22)24-14/h6,9,14-16,23H,4,7-8,10H2,1-3,5H3/b11-6-,12-9-/t14-,15+,16-,19-,20+/m0/s1
InChIKeyQBIGZGHTQRWYFX-ZCWHCQTMSA-N
MW362.42 g/mol
LogP2.57
Rot. Bonds2

About [(1R,2Z,4S,8R,9R,11S)-1-hydroxy-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

[(1R,2Z,4S,8R,9R,11S)-1-hydroxy-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 (PubChem CID 162982463) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is [(1R,2Z,4S,8R,9R,11S)-1-hydroxy-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.

Molecular Properties

Compound Name[(1R,2Z,4S,8R,9R,11S)-1-hydroxy-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
PubChem CID162982463
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name[(1R,2Z,4S,8R,9R,11S)-1-hydroxy-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
SMILESC=C1C(=O)O[C@H]2/C=C(/C)[C@@]3(O)CC[C@@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3
InChIInChI=1S/C20H26O6/c1-6-11(2)17(21)25-15-10-19(5)7-8-20(23,26-19)12(3)9-14-16(15)13(4)18(22)24-14/h6,9,14-16,23H,4,7-8,10H2,1-3,5H3/b11-6-,12-9-/t14-,15+,16-,19-,20+/m0/s1
InChIKeyQBIGZGHTQRWYFX-ZCWHCQTMSA-N
XLogP2.57
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2Z,4S,8R,9R,11S)-1-hydroxy-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,2Z,4S,8R,9R,11R)-1-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate
CID 162944446
[(1R,2Z,4R,8R,9R,11R)-1-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (E)-2-methylbut-2-enoate
CID 162944447
[(1R,2Z,4R,8R,9R,11S)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate
CID 6440470
[(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
(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
[(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
[(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
[(3aR,4R,6R,9R,11aS)-6,9-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-4,5,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 162989636
[(3aR,4R,6R,7E,9S,10Z,11aR)-6,9-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-4,5,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 98540176
[(3aR,4R,6R,10Z,11aS)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2,9-dioxo-3a,4,5,7,8,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162912778
[(2Z,4R,8R,9R,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] (Z)-2-methylbut-2-enoate
CID 5458733

Frequently Asked Questions

What is the IUPAC name of [(1R,2Z,4S,8R,9R,11S)-1-hydroxy-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?
The IUPAC name of [(1R,2Z,4S,8R,9R,11S)-1-hydroxy-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 162982463) is [(1R,2Z,4S,8R,9R,11S)-1-hydroxy-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.
What is the SMILES notation for [(1R,2Z,4S,8R,9R,11S)-1-hydroxy-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?
The canonical SMILES for [(1R,2Z,4S,8R,9R,11S)-1-hydroxy-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 is C=C1C(=O)O[C@H]2/C=C(/C)[C@@]3(O)CC[C@@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3.
What is the InChIKey of [(1R,2Z,4S,8R,9R,11S)-1-hydroxy-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?
The InChIKey is QBIGZGHTQRWYFX-ZCWHCQTMSA-N. The full InChI is InChI=1S/C20H26O6/c1-6-11(2)17(21)25-15-10-19(5)7-8-20(23,26-19)12(3)9-14-16(15)13(4)18(22)24-14/h6,9,14-16,23H,4,7-8,10H2,1-3,5H3/b11-6-,12-9-/t14-,15+,16-,19-,20+/m0/s1.
What are the key properties of [(1R,2Z,4S,8R,9R,11S)-1-hydroxy-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?
[(1R,2Z,4S,8R,9R,11S)-1-hydroxy-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 has a molecular weight of 362.42 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2Z,4S,8R,9R,11S)-1-hydroxy-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 is sourced from PubChem (CID 162982463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).