4-[(E)-2-[(1S,2S,4aR,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one

C20H30O5 — CID 102261274

IUPAC4-[(E)-2-[(1S,2S,4aR,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
SMILESC[C@]1(CO)[C@@H]2CC[C@](C)(O)[C@@H](/C=C/C3=CCOC3=O)[C@]2(C)CC[C@H]1O
InChIInChI=1S/C20H30O5/c1-18-9-7-16(22)19(2,12-21)14(18)6-10-20(3,24)15(18)5-4-13-8-11-25-17(13)23/h4-5,8,14-16,21-22,24H,6-7,9-12H2,1-3H3/b5-4+/t14-,15+,16-,18-,19+,20+/m1/s1
InChIKeyNZNWNUNBSHUFFF-DLHGNJSISA-N
MW350.46 g/mol
LogP1.96
Rot. Bonds3

About 4-[(E)-2-[(1S,2S,4aR,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one

4-[(E)-2-[(1S,2S,4aR,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one (PubChem CID 102261274) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is 4-[(E)-2-[(1S,2S,4aR,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[(E)-2-[(1S,2S,4aR,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
PubChem CID102261274
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name4-[(E)-2-[(1S,2S,4aR,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
SMILESC[C@]1(CO)[C@@H]2CC[C@](C)(O)[C@@H](/C=C/C3=CCOC3=O)[C@]2(C)CC[C@H]1O
InChIInChI=1S/C20H30O5/c1-18-9-7-16(22)19(2,12-21)14(18)6-10-20(3,24)15(18)5-4-13-8-11-25-17(13)23/h4-5,8,14-16,21-22,24H,6-7,9-12H2,1-3H3/b5-4+/t14-,15+,16-,18-,19+,20+/m1/s1
InChIKeyNZNWNUNBSHUFFF-DLHGNJSISA-N
XLogP1.96
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[(E)-2-[(1S,2S,4aR,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one with MolForge

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Related Compounds

4-[(E)-2-[(1R,5R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
CID 24957529
4-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-3-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]spiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-2H-furan-5-one
CID 118122355
4-[(3aR,5aS,6R,7R,9aR)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one
CID 155543080
4-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-[2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl]-2H-furan-5-one
CID 12000062
4-[(E)-2-[(1R,4aS,5R,6R,8aR)-5-[[(4-bromophenyl)methylamino]methyl]-6-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
CID 164611508
4-[(E)-2-[(1R,5R,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
CID 10458438
4-[2-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-2,5-bis(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
CID 11631693
4-[(E)-2-[(1R,4aS,5R,6R,8aR)-5-[[(3,4-dihydroxyphenyl)methylamino]methyl]-6-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
CID 164621452
[(1R,2R,4aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 2-phosphonooxybenzoate
CID 57329155
4-O-[[(1R,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl] butanedioate
CID 132535032
(1R)-2-[(1S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethanesulfonic acid
CID 162817985
(1R)-2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethanesulfonic acid
CID 101261606

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[(1S,2S,4aR,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one?
The IUPAC name of 4-[(E)-2-[(1S,2S,4aR,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one (CID 102261274) is 4-[(E)-2-[(1S,2S,4aR,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one.
What is the SMILES notation for 4-[(E)-2-[(1S,2S,4aR,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one?
The canonical SMILES for 4-[(E)-2-[(1S,2S,4aR,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one is C[C@]1(CO)[C@@H]2CC[C@](C)(O)[C@@H](/C=C/C3=CCOC3=O)[C@]2(C)CC[C@H]1O.
What is the InChIKey of 4-[(E)-2-[(1S,2S,4aR,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one?
The InChIKey is NZNWNUNBSHUFFF-DLHGNJSISA-N. The full InChI is InChI=1S/C20H30O5/c1-18-9-7-16(22)19(2,12-21)14(18)6-10-20(3,24)15(18)5-4-13-8-11-25-17(13)23/h4-5,8,14-16,21-22,24H,6-7,9-12H2,1-3H3/b5-4+/t14-,15+,16-,18-,19+,20+/m1/s1.
What are the key properties of 4-[(E)-2-[(1S,2S,4aR,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one?
4-[(E)-2-[(1S,2S,4aR,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one has a molecular weight of 350.46 g/mol, XLogP of 1.96, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[(1S,2S,4aR,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one is sourced from PubChem (CID 102261274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).