[(1R,2R,3R,4E,8R,9R,14S)-3,14-dihydroxy-4,8-dimethyl-12-methylidene-11-oxo-10,13-dioxatricyclo[6.4.2.01,9]tetradec-4-en-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate

C20H26O8 — CID 162979512

IUPAC[(1R,2R,3R,4E,8R,9R,14S)-3,14-dihydroxy-4,8-dimethyl-12-methylidene-11-oxo-10,13-dioxatricyclo[6.4.2.01,9]tetradec-4-en-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
SMILESC=C1C(=O)O[C@@H]2[C@@]3(C)CC/C=C(/C)[C@@H](O)[C@@H](OC(=O)[C@@]4(C)O[C@@H]4C)[C@@]12O[C@@H]3O
InChIInChI=1S/C20H26O8/c1-9-7-6-8-18(4)15-20(28-16(18)23,10(2)14(22)26-15)13(12(9)21)25-17(24)19(5)11(3)27-19/h7,11-13,15-16,21,23H,2,6,8H2,1,3-5H3/b9-7-/t11-,12-,13-,15-,16+,18-,19+,20+/m1/s1
InChIKeyWFLSXZQWWJXMLO-UPFXVFGQSA-N
MW394.42 g/mol
LogP0.75
Rot. Bonds2

About [(1R,2R,3R,4E,8R,9R,14S)-3,14-dihydroxy-4,8-dimethyl-12-methylidene-11-oxo-10,13-dioxatricyclo[6.4.2.01,9]tetradec-4-en-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate

[(1R,2R,3R,4E,8R,9R,14S)-3,14-dihydroxy-4,8-dimethyl-12-methylidene-11-oxo-10,13-dioxatricyclo[6.4.2.01,9]tetradec-4-en-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate (PubChem CID 162979512) has the molecular formula C20H26O8 and a molecular weight of 394.42 g/mol. Its IUPAC name is [(1R,2R,3R,4E,8R,9R,14S)-3,14-dihydroxy-4,8-dimethyl-12-methylidene-11-oxo-10,13-dioxatricyclo[6.4.2.01,9]tetradec-4-en-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate.

Molecular Properties

Compound Name[(1R,2R,3R,4E,8R,9R,14S)-3,14-dihydroxy-4,8-dimethyl-12-methylidene-11-oxo-10,13-dioxatricyclo[6.4.2.01,9]tetradec-4-en-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
PubChem CID162979512
Molecular FormulaC20H26O8
Molecular Weight394.42 g/mol
Exact Mass394.16
IUPAC Name[(1R,2R,3R,4E,8R,9R,14S)-3,14-dihydroxy-4,8-dimethyl-12-methylidene-11-oxo-10,13-dioxatricyclo[6.4.2.01,9]tetradec-4-en-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
SMILESC=C1C(=O)O[C@@H]2[C@@]3(C)CC/C=C(/C)[C@@H](O)[C@@H](OC(=O)[C@@]4(C)O[C@@H]4C)[C@@]12O[C@@H]3O
InChIInChI=1S/C20H26O8/c1-9-7-6-8-18(4)15-20(28-16(18)23,10(2)14(22)26-15)13(12(9)21)25-17(24)19(5)11(3)27-19/h7,11-13,15-16,21,23H,2,6,8H2,1,3-5H3/b9-7-/t11-,12-,13-,15-,16+,18-,19+,20+/m1/s1
InChIKeyWFLSXZQWWJXMLO-UPFXVFGQSA-N
XLogP0.75
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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,3R,4E,8R,9R,14S)-3,14-dihydroxy-4,8-dimethyl-12-methylidene-11-oxo-10,13-dioxatricyclo[6.4.2.01,9]tetradec-4-en-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate with MolForge

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Related Compounds

(3,14-dihydroxy-4,8-dimethyl-12-methylidene-11-oxo-10,13-dioxatricyclo[6.4.2.01,9]tetradec-4-en-2-yl) 3-methylbutanoate
CID 162886067
[(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
[(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
[(1R,2R,4S,7E,10S,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 163074241
[(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
(6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl) 2,3-dimethyloxirane-2-carboxylate
CID 14191409
[(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
(1R,4S,6S,8S,9E,13S,14R)-8,13-dihydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one
CID 163113888
[(1S,2S,4R,7E,9S,10R,11R)-9-hydroxy-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] 3-methylbut-2-enoate
CID 162919419
[(3aR,4S,5R,6E,10E,11aS)-3a,5-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 163016561
(4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl) 2-(2,3-dimethyloxiran-2-yl)acetate
CID 162819789
[(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,3R,4E,8R,9R,14S)-3,14-dihydroxy-4,8-dimethyl-12-methylidene-11-oxo-10,13-dioxatricyclo[6.4.2.01,9]tetradec-4-en-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate?
The IUPAC name of [(1R,2R,3R,4E,8R,9R,14S)-3,14-dihydroxy-4,8-dimethyl-12-methylidene-11-oxo-10,13-dioxatricyclo[6.4.2.01,9]tetradec-4-en-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate (CID 162979512) is [(1R,2R,3R,4E,8R,9R,14S)-3,14-dihydroxy-4,8-dimethyl-12-methylidene-11-oxo-10,13-dioxatricyclo[6.4.2.01,9]tetradec-4-en-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate.
What is the SMILES notation for [(1R,2R,3R,4E,8R,9R,14S)-3,14-dihydroxy-4,8-dimethyl-12-methylidene-11-oxo-10,13-dioxatricyclo[6.4.2.01,9]tetradec-4-en-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate?
The canonical SMILES for [(1R,2R,3R,4E,8R,9R,14S)-3,14-dihydroxy-4,8-dimethyl-12-methylidene-11-oxo-10,13-dioxatricyclo[6.4.2.01,9]tetradec-4-en-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate is C=C1C(=O)O[C@@H]2[C@@]3(C)CC/C=C(/C)[C@@H](O)[C@@H](OC(=O)[C@@]4(C)O[C@@H]4C)[C@@]12O[C@@H]3O.
What is the InChIKey of [(1R,2R,3R,4E,8R,9R,14S)-3,14-dihydroxy-4,8-dimethyl-12-methylidene-11-oxo-10,13-dioxatricyclo[6.4.2.01,9]tetradec-4-en-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate?
The InChIKey is WFLSXZQWWJXMLO-UPFXVFGQSA-N. The full InChI is InChI=1S/C20H26O8/c1-9-7-6-8-18(4)15-20(28-16(18)23,10(2)14(22)26-15)13(12(9)21)25-17(24)19(5)11(3)27-19/h7,11-13,15-16,21,23H,2,6,8H2,1,3-5H3/b9-7-/t11-,12-,13-,15-,16+,18-,19+,20+/m1/s1.
What are the key properties of [(1R,2R,3R,4E,8R,9R,14S)-3,14-dihydroxy-4,8-dimethyl-12-methylidene-11-oxo-10,13-dioxatricyclo[6.4.2.01,9]tetradec-4-en-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate?
[(1R,2R,3R,4E,8R,9R,14S)-3,14-dihydroxy-4,8-dimethyl-12-methylidene-11-oxo-10,13-dioxatricyclo[6.4.2.01,9]tetradec-4-en-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate has a molecular weight of 394.42 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4E,8R,9R,14S)-3,14-dihydroxy-4,8-dimethyl-12-methylidene-11-oxo-10,13-dioxatricyclo[6.4.2.01,9]tetradec-4-en-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate is sourced from PubChem (CID 162979512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).