[(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

C21H32O10 — CID 124871671

IUPAC[(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
SMILESC=C(C(=O)OC)[C@H]1[C@@H](O)[C@H]2[C@@](O)(CO)CC[C@@H](O)[C@@]2(C)C[C@H]1OC(=O)C(=C)[C@H](O)CO
InChIInChI=1S/C21H32O10/c1-10(12(24)8-22)19(28)31-13-7-20(3)14(25)5-6-21(29,9-23)17(20)16(26)15(13)11(2)18(27)30-4/h12-17,22-26,29H,1-2,5-9H2,3-4H3/t12-,13-,14-,15-,16-,17-,20-,21+/m1/s1
InChIKeyRRUQYJBEEQBWGK-JUNHGDMQSA-N
MW444.48 g/mol
LogP-1.58
Rot. Bonds7

About [(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

[(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 (PubChem CID 124871671) has the molecular formula C21H32O10 and a molecular weight of 444.48 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID124871671
Molecular FormulaC21H32O10
Molecular Weight444.48 g/mol
Exact Mass444.20
IUPAC Name[(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
SMILESC=C(C(=O)OC)[C@H]1[C@@H](O)[C@H]2[C@@](O)(CO)CC[C@@H](O)[C@@]2(C)C[C@H]1OC(=O)C(=C)[C@H](O)CO
InChIInChI=1S/C21H32O10/c1-10(12(24)8-22)19(28)31-13-7-20(3)14(25)5-6-21(29,9-23)17(20)16(26)15(13)11(2)18(27)30-4/h12-17,22-26,29H,1-2,5-9H2,3-4H3/t12-,13-,14-,15-,16-,17-,20-,21+/m1/s1
InChIKeyRRUQYJBEEQBWGK-JUNHGDMQSA-N
XLogP-1.58
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.48
LogP ≤ 5-1.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(1S,2S,3R,4R,5S)-5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] (2R)-3-hydroxy-2-methylpropanoate
CID 163084055
[(1S,2S,3R,4R,5R)-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 38364080
[(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
[(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
2-[(1S,2S,3R,4S,6S)-4-ethenyl-2-hydroxy-6-[(2R)-3-hydroxy-2-methylpropanoyl]oxy-3-(3-hydroxyprop-1-en-2-yl)-4-methylcyclohexyl]prop-2-enoic acid
CID 163157797
methyl (1R,2R,3S,4S,5R,9S,13R,14S)-2,3,14-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 129008954
[6-(1-hydroxyethenyl)-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] 3,4-dihydroxy-2-methylidenebutanoate
CID 162884309
(1R,4S,4aS,5R,6S,8aR)-6-[(2S)-1-hydroxypropan-2-yl]-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,4,5-triol
CID 14110902
methyl (3S)-3,4-dihydroxy-2-oxobutanoate
CID 54573804
[(3S,3aR,4S,5aS,6S,9R,9aR,9bS)-4-acetyloxy-6,9-dihydroxy-3,5a,9-trimethyl-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl] 2-methylbut-2-enoate
CID 162856062

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C(C(=O)OC)[C@H]1[C@@H](O)[C@H]2[C@@](O)(CO)CC[C@@H](O)[C@@]2(C)C[C@H]1OC(=O)C(=C)[C@H](O)CO.
What is the InChIKey of [(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?
The InChIKey is RRUQYJBEEQBWGK-JUNHGDMQSA-N. The full InChI is InChI=1S/C21H32O10/c1-10(12(24)8-22)19(28)31-13-7-20(3)14(25)5-6-21(29,9-23)17(20)16(26)15(13)11(2)18(27)30-4/h12-17,22-26,29H,1-2,5-9H2,3-4H3/t12-,13-,14-,15-,16-,17-,20-,21+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 444.48 g/mol, XLogP of -1.58, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 124871671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).