[(1R,2R,4S,6R,8S,9Z,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate

C20H26O7 — CID 163188541

IUPAC[(1R,2R,4S,6R,8S,9Z,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate
SMILESC=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](O)C[C@H]3O[C@@]3(C)C[C@@H](OC(=O)[C@]3(C)O[C@H]3C)[C@@H]12
InChIInChI=1S/C20H26O7/c1-9-6-13-16(10(2)17(22)24-13)14(25-18(23)20(5)11(3)26-20)8-19(4)15(27-19)7-12(9)21/h6,11-16,21H,2,7-8H2,1,3-5H3/b9-6-/t11-,12-,13+,14+,15+,16-,19-,20+/m0/s1
InChIKeyVIAKQKPHSVWDMC-YXPPNMPQSA-N
MW378.42 g/mol
LogP1.43
Rot. Bonds2

About [(1R,2R,4S,6R,8S,9Z,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate

[(1R,2R,4S,6R,8S,9Z,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate (PubChem CID 163188541) has the molecular formula C20H26O7 and a molecular weight of 378.42 g/mol. Its IUPAC name is [(1R,2R,4S,6R,8S,9Z,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate.

Molecular Properties

Compound Name[(1R,2R,4S,6R,8S,9Z,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate
PubChem CID163188541
Molecular FormulaC20H26O7
Molecular Weight378.42 g/mol
Exact Mass378.17
IUPAC Name[(1R,2R,4S,6R,8S,9Z,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate
SMILESC=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](O)C[C@H]3O[C@@]3(C)C[C@@H](OC(=O)[C@]3(C)O[C@H]3C)[C@@H]12
InChIInChI=1S/C20H26O7/c1-9-6-13-16(10(2)17(22)24-13)14(25-18(23)20(5)11(3)26-20)8-19(4)15(27-19)7-12(9)21/h6,11-16,21H,2,7-8H2,1,3-5H3/b9-6-/t11-,12-,13+,14+,15+,16-,19-,20+/m0/s1
InChIKeyVIAKQKPHSVWDMC-YXPPNMPQSA-N
XLogP1.43
TPSA97.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2R,4S,6R,8S,9Z,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate with MolForge

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Related Compounds

[(1R,2R,4S,6R,8S,9E,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
CID 162994933
(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
[(6Z,10Z)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2,3-dimethyloxirane-2-carboxylate
CID 90473180
[(3aS,4R,5Z,7S,9S,10Z,11aR)-9-acetyloxy-7-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
CID 5281451
[(3aS,4R,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
CID 162987704
[(3aR,4R,6Z,8S,10Z,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
CID 6440451
(8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 3-methylbutanoate
CID 162890733
[(1R,2R,4R,6R,8S,9Z,11R)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] 2-methylpropanoate
CID 5281510
[(1R,2R,4R,6R,8S,9Z,11R)-8-acetyloxy-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 162930146
[(3aR,4R,6E,10E,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 163049185

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,6R,8S,9Z,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate?
The IUPAC name of [(1R,2R,4S,6R,8S,9Z,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate (CID 163188541) is [(1R,2R,4S,6R,8S,9Z,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate.
What is the SMILES notation for [(1R,2R,4S,6R,8S,9Z,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate?
The canonical SMILES for [(1R,2R,4S,6R,8S,9Z,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate is C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](O)C[C@H]3O[C@@]3(C)C[C@@H](OC(=O)[C@]3(C)O[C@H]3C)[C@@H]12.
What is the InChIKey of [(1R,2R,4S,6R,8S,9Z,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate?
The InChIKey is VIAKQKPHSVWDMC-YXPPNMPQSA-N. The full InChI is InChI=1S/C20H26O7/c1-9-6-13-16(10(2)17(22)24-13)14(25-18(23)20(5)11(3)26-20)8-19(4)15(27-19)7-12(9)21/h6,11-16,21H,2,7-8H2,1,3-5H3/b9-6-/t11-,12-,13+,14+,15+,16-,19-,20+/m0/s1.
What are the key properties of [(1R,2R,4S,6R,8S,9Z,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate?
[(1R,2R,4S,6R,8S,9Z,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate has a molecular weight of 378.42 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,6R,8S,9Z,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate is sourced from PubChem (CID 163188541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).