methyl (E)-4-[(1R,2S,4R,4aR,6S,8aS)-4,6-dihydroxy-5,5-dimethylspiro[1,3,4,4a,6,7,8,8a-octahydronaphthalene-2,2'-oxirane]-1-yl]-2-[(2S)-oxiran-2-yl]but-2-enoate

C20H30O6 — CID 163066920

IUPACmethyl (E)-4-[(1R,2S,4R,4aR,6S,8aS)-4,6-dihydroxy-5,5-dimethylspiro[1,3,4,4a,6,7,8,8a-octahydronaphthalene-2,2'-oxirane]-1-yl]-2-[(2S)-oxiran-2-yl]but-2-enoate
SMILESCOC(=O)/C(=C/C[C@@H]1[C@H]2CC[C@H](O)C(C)(C)[C@@H]2[C@H](O)C[C@@]12CO2)[C@H]1CO1
InChIInChI=1S/C20H30O6/c1-19(2)16(22)7-5-11-13(20(10-26-20)8-14(21)17(11)19)6-4-12(15-9-25-15)18(23)24-3/h4,11,13-17,21-22H,5-10H2,1-3H3/b12-4+/t11-,13-,14-,15-,16+,17+,20-/m1/s1
InChIKeyUBWLAGCFXARENL-WQTNVPMISA-N
MW366.45 g/mol
LogP1.44
Rot. Bonds4

About methyl (E)-4-[(1R,2S,4R,4aR,6S,8aS)-4,6-dihydroxy-5,5-dimethylspiro[1,3,4,4a,6,7,8,8a-octahydronaphthalene-2,2'-oxirane]-1-yl]-2-[(2S)-oxiran-2-yl]but-2-enoate

methyl (E)-4-[(1R,2S,4R,4aR,6S,8aS)-4,6-dihydroxy-5,5-dimethylspiro[1,3,4,4a,6,7,8,8a-octahydronaphthalene-2,2'-oxirane]-1-yl]-2-[(2S)-oxiran-2-yl]but-2-enoate (PubChem CID 163066920) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is methyl (E)-4-[(1R,2S,4R,4aR,6S,8aS)-4,6-dihydroxy-5,5-dimethylspiro[1,3,4,4a,6,7,8,8a-octahydronaphthalene-2,2'-oxirane]-1-yl]-2-[(2S)-oxiran-2-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(1R,2S,4R,4aR,6S,8aS)-4,6-dihydroxy-5,5-dimethylspiro[1,3,4,4a,6,7,8,8a-octahydronaphthalene-2,2'-oxirane]-1-yl]-2-[(2S)-oxiran-2-yl]but-2-enoate
PubChem CID163066920
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Namemethyl (E)-4-[(1R,2S,4R,4aR,6S,8aS)-4,6-dihydroxy-5,5-dimethylspiro[1,3,4,4a,6,7,8,8a-octahydronaphthalene-2,2'-oxirane]-1-yl]-2-[(2S)-oxiran-2-yl]but-2-enoate
SMILESCOC(=O)/C(=C/C[C@@H]1[C@H]2CC[C@H](O)C(C)(C)[C@@H]2[C@H](O)C[C@@]12CO2)[C@H]1CO1
InChIInChI=1S/C20H30O6/c1-19(2)16(22)7-5-11-13(20(10-26-20)8-14(21)17(11)19)6-4-12(15-9-25-15)18(23)24-3/h4,11,13-17,21-22H,5-10H2,1-3H3/b12-4+/t11-,13-,14-,15-,16+,17+,20-/m1/s1
InChIKeyUBWLAGCFXARENL-WQTNVPMISA-N
XLogP1.44
TPSA91.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (E)-4-[(1R,2S,4R,4aR,6S,8aS)-4,6-dihydroxy-5,5-dimethylspiro[1,3,4,4a,6,7,8,8a-octahydronaphthalene-2,2'-oxirane]-1-yl]-2-[(2S)-oxiran-2-yl]but-2-enoate with MolForge

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Related Compounds

methyl (E)-4-[(1R,2S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-2-[(2S)-oxiran-2-yl]but-2-enoate
CID 162926987
10-O-[(3S,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 1-O-methyl (2E,4E,6E,8Z)-deca-2,4,6,8-tetraenedioate
CID 101079115
(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;methyl 2-methylprop-2-enoate
CID 146313796
methyl (E)-4-(7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoate
CID 5365345
2-chloro-N-[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]acetamide
CID 159132695
methyl 2-[(1S,2S,4R,7R)-7-acetyl-2-bicyclo[2.2.1]heptanyl]hept-2-enoate
CID 67897201
10-O-[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 1-O-methyl decanedioate
CID 88931311
[(3S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (2E,4E,6E,8E)-10-oxoundeca-2,4,6,8-tetraenoate
CID 157271319
3,3-dimethyloxetane;2,3-dimethyloxirane;methyl 2,3-dimethylbut-2-enoate
CID 162244216
methyl 2-methylprop-2-enoate;oxiran-2-ol
CID 174515901
(2E,4E,6E,8E)-10-[[(3R,4R,5R,6S)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid
CID 98126253
1-methoxy-4-[2-[[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]methyl]oxiran-2-yl]butan-2-one
CID 123336289

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(1R,2S,4R,4aR,6S,8aS)-4,6-dihydroxy-5,5-dimethylspiro[1,3,4,4a,6,7,8,8a-octahydronaphthalene-2,2'-oxirane]-1-yl]-2-[(2S)-oxiran-2-yl]but-2-enoate?
The IUPAC name of methyl (E)-4-[(1R,2S,4R,4aR,6S,8aS)-4,6-dihydroxy-5,5-dimethylspiro[1,3,4,4a,6,7,8,8a-octahydronaphthalene-2,2'-oxirane]-1-yl]-2-[(2S)-oxiran-2-yl]but-2-enoate (CID 163066920) is methyl (E)-4-[(1R,2S,4R,4aR,6S,8aS)-4,6-dihydroxy-5,5-dimethylspiro[1,3,4,4a,6,7,8,8a-octahydronaphthalene-2,2'-oxirane]-1-yl]-2-[(2S)-oxiran-2-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(1R,2S,4R,4aR,6S,8aS)-4,6-dihydroxy-5,5-dimethylspiro[1,3,4,4a,6,7,8,8a-octahydronaphthalene-2,2'-oxirane]-1-yl]-2-[(2S)-oxiran-2-yl]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(1R,2S,4R,4aR,6S,8aS)-4,6-dihydroxy-5,5-dimethylspiro[1,3,4,4a,6,7,8,8a-octahydronaphthalene-2,2'-oxirane]-1-yl]-2-[(2S)-oxiran-2-yl]but-2-enoate is COC(=O)/C(=C/C[C@@H]1[C@H]2CC[C@H](O)C(C)(C)[C@@H]2[C@H](O)C[C@@]12CO2)[C@H]1CO1.
What is the InChIKey of methyl (E)-4-[(1R,2S,4R,4aR,6S,8aS)-4,6-dihydroxy-5,5-dimethylspiro[1,3,4,4a,6,7,8,8a-octahydronaphthalene-2,2'-oxirane]-1-yl]-2-[(2S)-oxiran-2-yl]but-2-enoate?
The InChIKey is UBWLAGCFXARENL-WQTNVPMISA-N. The full InChI is InChI=1S/C20H30O6/c1-19(2)16(22)7-5-11-13(20(10-26-20)8-14(21)17(11)19)6-4-12(15-9-25-15)18(23)24-3/h4,11,13-17,21-22H,5-10H2,1-3H3/b12-4+/t11-,13-,14-,15-,16+,17+,20-/m1/s1.
What are the key properties of methyl (E)-4-[(1R,2S,4R,4aR,6S,8aS)-4,6-dihydroxy-5,5-dimethylspiro[1,3,4,4a,6,7,8,8a-octahydronaphthalene-2,2'-oxirane]-1-yl]-2-[(2S)-oxiran-2-yl]but-2-enoate?
methyl (E)-4-[(1R,2S,4R,4aR,6S,8aS)-4,6-dihydroxy-5,5-dimethylspiro[1,3,4,4a,6,7,8,8a-octahydronaphthalene-2,2'-oxirane]-1-yl]-2-[(2S)-oxiran-2-yl]but-2-enoate has a molecular weight of 366.45 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(1R,2S,4R,4aR,6S,8aS)-4,6-dihydroxy-5,5-dimethylspiro[1,3,4,4a,6,7,8,8a-octahydronaphthalene-2,2'-oxirane]-1-yl]-2-[(2S)-oxiran-2-yl]but-2-enoate is sourced from PubChem (CID 163066920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).