[(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

C20H28O8 — CID 14287842

IUPAC[(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
SMILESC=C(CO)C(=O)O[C@H]1C[C@]2(C)[C@@H]([C@@H](O)[C@@H]1C(=C)C(=O)OC)[C@H](C=O)CC[C@H]2O
InChIInChI=1S/C20H28O8/c1-10(8-21)18(25)28-13-7-20(3)14(23)6-5-12(9-22)16(20)17(24)15(13)11(2)19(26)27-4/h9,12-17,21,23-24H,1-2,5-8H2,3-4H3/t12-,13-,14+,15+,16+,17-,20-/m0/s1
InChIKeyAXTHWXPLSBCNCK-FYALYEGMSA-N
MW396.44 g/mol
LogP0.15
Rot. Bonds6

About [(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

[(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 (PubChem CID 14287842) has the molecular formula C20H28O8 and a molecular weight of 396.44 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID14287842
Molecular FormulaC20H28O8
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Name[(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
SMILESC=C(CO)C(=O)O[C@H]1C[C@]2(C)[C@@H]([C@@H](O)[C@@H]1C(=C)C(=O)OC)[C@H](C=O)CC[C@H]2O
InChIInChI=1S/C20H28O8/c1-10(8-21)18(25)28-13-7-20(3)14(23)6-5-12(9-22)16(20)17(24)15(13)11(2)19(26)27-4/h9,12-17,21,23-24H,1-2,5-8H2,3-4H3/t12-,13-,14+,15+,16+,17-,20-/m0/s1
InChIKeyAXTHWXPLSBCNCK-FYALYEGMSA-N
XLogP0.15
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(3aR,4S,5aR,6R,9aS,9bR)-9-formyl-6-hydroxy-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-4-yl] 2-(hydroxymethyl)prop-2-enoate
CID 101398961
[(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
[(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,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
[(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
2-[(4aR,5R,6S,7S,8aR)-8a-ethenyl-5-hydroxy-7-[2-(hydroxymethyl)prop-2-enoyloxy]-4-methylidene-3-oxo-1,4a,5,6,7,8-hexahydroisochromen-6-yl]prop-2-enoic acid
CID 162893543
(3,3-dimethylcyclohexyl) 2-methylidenebutanoate
CID 156770846
(6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl) 2-(hydroxymethyl)prop-2-enoate
CID 162789985
cis-methyl (1S,2S)-2-formylcyclobutane-1-carboxylate
CID 93496244
methyl 2-formylcyclobutane-1-carboxylate
CID 12721333

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C(CO)C(=O)O[C@H]1C[C@]2(C)[C@@H]([C@@H](O)[C@@H]1C(=C)C(=O)OC)[C@H](C=O)CC[C@H]2O.
What is the InChIKey of [(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?
The InChIKey is AXTHWXPLSBCNCK-FYALYEGMSA-N. The full InChI is InChI=1S/C20H28O8/c1-10(8-21)18(25)28-13-7-20(3)14(23)6-5-12(9-22)16(20)17(24)15(13)11(2)19(26)27-4/h9,12-17,21,23-24H,1-2,5-8H2,3-4H3/t12-,13-,14+,15+,16+,17-,20-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 396.44 g/mol, XLogP of 0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 14287842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).