[(2S,3S,4R,4aS,8R,8aS)-4,8-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-5-oxo-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate

C22H30O9 — CID 51683929

IUPAC[(2S,3S,4R,4aS,8R,8aS)-4,8-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-5-oxo-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate
SMILESC=C(C(=O)OC)[C@H]1[C@@H](O)[C@H]2C(=O)CC[C@@H](O)[C@@]2(C)C[C@@H]1OC(=O)/C(C)=C\COC(C)=O
InChIInChI=1S/C22H30O9/c1-11(8-9-30-13(3)23)20(27)31-15-10-22(4)16(25)7-6-14(24)18(22)19(26)17(15)12(2)21(28)29-5/h8,15-19,25-26H,2,6-7,9-10H2,1,3-5H3/b11-8-/t15-,16+,17+,18+,19+,22+/m0/s1
InChIKeyWTHXAFPDZHTOOX-VWUNEPLZSA-N
MW438.47 g/mol
LogP0.86
Rot. Bonds6

About [(2S,3S,4R,4aS,8R,8aS)-4,8-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-5-oxo-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate

[(2S,3S,4R,4aS,8R,8aS)-4,8-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-5-oxo-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate (PubChem CID 51683929) has the molecular formula C22H30O9 and a molecular weight of 438.47 g/mol. Its IUPAC name is [(2S,3S,4R,4aS,8R,8aS)-4,8-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-5-oxo-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(2S,3S,4R,4aS,8R,8aS)-4,8-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-5-oxo-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate
PubChem CID51683929
Molecular FormulaC22H30O9
Molecular Weight438.47 g/mol
Exact Mass438.19
IUPAC Name[(2S,3S,4R,4aS,8R,8aS)-4,8-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-5-oxo-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate
SMILESC=C(C(=O)OC)[C@H]1[C@@H](O)[C@H]2C(=O)CC[C@@H](O)[C@@]2(C)C[C@@H]1OC(=O)/C(C)=C\COC(C)=O
InChIInChI=1S/C22H30O9/c1-11(8-9-30-13(3)23)20(27)31-15-10-22(4)16(25)7-6-14(24)18(22)19(26)17(15)12(2)21(28)29-5/h8,15-19,25-26H,2,6-7,9-10H2,1,3-5H3/b11-8-/t15-,16+,17+,18+,19+,22+/m0/s1
InChIKeyWTHXAFPDZHTOOX-VWUNEPLZSA-N
XLogP0.86
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S,3S,4R,4aS,8R,8aS)-4,8-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-5-oxo-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate with MolForge

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Related Compounds

[(1S,2S,3S,4R,5S)-5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] (Z)-4-acetyloxy-2-methylbut-2-enoate
CID 51683936
[(2S,3S,4R,4aS,5R,8R,8aR)-5-formyl-4,8-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-yl] 2-(hydroxymethyl)prop-2-enoate
CID 14287842
[(2R,3S,4R,4aS,5R,8R,8aS)-4,5,8-trihydroxy-5-(hydroxymethyl)-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl] (3S)-3,4-dihydroxy-2-methylidenebutanoate
CID 124871671
methyl 2-(1,3-dihydroxy-4a-methyl-5,8-dioxo-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoate
CID 138990080
[(3aR,4S,5aR,6R,9aS,9bR)-6-hydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 14037314
[(1R,2S,3S,4R,5S)-5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] 2-methylpropanoate
CID 51683932
[(3aR,4S,5aR,6R,9aS,9bS)-6-hydroxy-5a-methyl-3-methylidene-2,9-dioxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] (2R)-3-hydroxy-2-methylpropanoate
CID 38348805
[(1S,2S,6R,7R,9R,10S,11S,12R,14S)-9-(chloromethyl)-9,11-dihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 4-acetyloxy-2-methylbut-2-enoate
CID 162956051
4,8-dihydroxy-4a-methyl-7-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 72974282
ethyl 2-[(1S,2S,4aR,5R,8aS)-1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate
CID 10924365
[(3aR,4R,5aR,6R,9aS,9bR)-6-hydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate
CID 162925962
[(3aR,4S,6S,6aS,7R,9aS,9bR)-7-hydroxy-9-methyl-3-methylidene-2-oxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-4-yl] (E)-4-acetyloxy-2-methylbut-2-enoate
CID 53298516

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,4aS,8R,8aS)-4,8-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-5-oxo-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate?
The IUPAC name of [(2S,3S,4R,4aS,8R,8aS)-4,8-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-5-oxo-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate (CID 51683929) is [(2S,3S,4R,4aS,8R,8aS)-4,8-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-5-oxo-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate.
What is the SMILES notation for [(2S,3S,4R,4aS,8R,8aS)-4,8-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-5-oxo-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate?
The canonical SMILES for [(2S,3S,4R,4aS,8R,8aS)-4,8-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-5-oxo-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate is C=C(C(=O)OC)[C@H]1[C@@H](O)[C@H]2C(=O)CC[C@@H](O)[C@@]2(C)C[C@@H]1OC(=O)/C(C)=C\COC(C)=O.
What is the InChIKey of [(2S,3S,4R,4aS,8R,8aS)-4,8-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-5-oxo-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate?
The InChIKey is WTHXAFPDZHTOOX-VWUNEPLZSA-N. The full InChI is InChI=1S/C22H30O9/c1-11(8-9-30-13(3)23)20(27)31-15-10-22(4)16(25)7-6-14(24)18(22)19(26)17(15)12(2)21(28)29-5/h8,15-19,25-26H,2,6-7,9-10H2,1,3-5H3/b11-8-/t15-,16+,17+,18+,19+,22+/m0/s1.
What are the key properties of [(2S,3S,4R,4aS,8R,8aS)-4,8-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-5-oxo-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate?
[(2S,3S,4R,4aS,8R,8aS)-4,8-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-5-oxo-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate has a molecular weight of 438.47 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,4aS,8R,8aS)-4,8-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-5-oxo-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate is sourced from PubChem (CID 51683929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).