[(4R,4aS,7R,8S,8aR)-4-(chloromethyl)-4-hydroxy-7,8-dimethyl-5-oxo-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,6,7,8a-hexahydronaphthalen-4a-yl]methyl (E)-2-methylbut-2-enoate

C25H35ClO6 — CID 177378225

IUPAC[(4R,4aS,7R,8S,8aR)-4-(chloromethyl)-4-hydroxy-7,8-dimethyl-5-oxo-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,6,7,8a-hexahydronaphthalen-4a-yl]methyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC[C@@]12C(=O)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]2(O)CCl
InChIInChI=1S/C25H35ClO6/c1-5-16(2)22(29)32-15-25-19(7-6-9-24(25,30)14-26)23(4,17(3)11-20(25)27)10-8-18-12-21(28)31-13-18/h5,12,17,19,30H,6-11,13-15H2,1-4H3/b16-5+/t17-,19-,23+,24+,25+/m1/s1
InChIKeyUJLLFFUDFMVGBN-SWMUMAEJSA-N
MW467.00 g/mol
LogP4.13
Rot. Bonds7

About [(4R,4aS,7R,8S,8aR)-4-(chloromethyl)-4-hydroxy-7,8-dimethyl-5-oxo-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,6,7,8a-hexahydronaphthalen-4a-yl]methyl (E)-2-methylbut-2-enoate

[(4R,4aS,7R,8S,8aR)-4-(chloromethyl)-4-hydroxy-7,8-dimethyl-5-oxo-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,6,7,8a-hexahydronaphthalen-4a-yl]methyl (E)-2-methylbut-2-enoate (PubChem CID 177378225) has the molecular formula C25H35ClO6 and a molecular weight of 467.00 g/mol. Its IUPAC name is [(4R,4aS,7R,8S,8aR)-4-(chloromethyl)-4-hydroxy-7,8-dimethyl-5-oxo-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,6,7,8a-hexahydronaphthalen-4a-yl]methyl (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(4R,4aS,7R,8S,8aR)-4-(chloromethyl)-4-hydroxy-7,8-dimethyl-5-oxo-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,6,7,8a-hexahydronaphthalen-4a-yl]methyl (E)-2-methylbut-2-enoate
PubChem CID177378225
Molecular FormulaC25H35ClO6
Molecular Weight467.00 g/mol
Exact Mass466.21
IUPAC Name[(4R,4aS,7R,8S,8aR)-4-(chloromethyl)-4-hydroxy-7,8-dimethyl-5-oxo-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,6,7,8a-hexahydronaphthalen-4a-yl]methyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC[C@@]12C(=O)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]2(O)CCl
InChIInChI=1S/C25H35ClO6/c1-5-16(2)22(29)32-15-25-19(7-6-9-24(25,30)14-26)23(4,17(3)11-20(25)27)10-8-18-12-21(28)31-13-18/h5,12,17,19,30H,6-11,13-15H2,1-4H3/b16-5+/t17-,19-,23+,24+,25+/m1/s1
InChIKeyUJLLFFUDFMVGBN-SWMUMAEJSA-N
XLogP4.13
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.00
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4R,4aS,7R,8S,8aR)-4-(chloromethyl)-4-hydroxy-7,8-dimethyl-5-oxo-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,6,7,8a-hexahydronaphthalen-4a-yl]methyl (E)-2-methylbut-2-enoate with MolForge

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Related Compounds

Heptelidic Acid Chlorohydrin
CID 10335945
14-Deoxy-17-hydroxyandrographolide
CID 11631693
2-[1-(6-Chloro-4,5,17-trihydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,16-octahydrocyclopenta[a]phenanthren-17-yl)-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 53463094
(5aS,6R,9S,9aS)-9-[[(5aS,6R,9S,9aS)-9-(chloromethyl)-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carbonyl]oxymethyl]-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid
CID 155518753
Ajugaciliatin A
CID 53465563
Ajugaciliatin B
CID 53465564
Ajugaciliatin C
CID 53465565
Ajugaciliatin D
CID 53465640
Ajugaciliatin E
CID 53465641
[(4R,4aR,5S,7R,8S,8aR)-4-(chloromethyl)-4,5-dihydroxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl (E)-2-methylbut-2-enoate
CID 156013361
4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetyl]-2H-furan-5-one
CID 23757049
[(1S)-2-[(1S,2R,4S,4aR,5R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-5-(chloromethyl)-5-hydroxy-1,2-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] (E)-2-methylbut-2-enoate
CID 177378210

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7R,8S,8aR)-4-(chloromethyl)-4-hydroxy-7,8-dimethyl-5-oxo-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,6,7,8a-hexahydronaphthalen-4a-yl]methyl (E)-2-methylbut-2-enoate?
The IUPAC name of [(4R,4aS,7R,8S,8aR)-4-(chloromethyl)-4-hydroxy-7,8-dimethyl-5-oxo-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,6,7,8a-hexahydronaphthalen-4a-yl]methyl (E)-2-methylbut-2-enoate (CID 177378225) is [(4R,4aS,7R,8S,8aR)-4-(chloromethyl)-4-hydroxy-7,8-dimethyl-5-oxo-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,6,7,8a-hexahydronaphthalen-4a-yl]methyl (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(4R,4aS,7R,8S,8aR)-4-(chloromethyl)-4-hydroxy-7,8-dimethyl-5-oxo-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,6,7,8a-hexahydronaphthalen-4a-yl]methyl (E)-2-methylbut-2-enoate?
The canonical SMILES for [(4R,4aS,7R,8S,8aR)-4-(chloromethyl)-4-hydroxy-7,8-dimethyl-5-oxo-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,6,7,8a-hexahydronaphthalen-4a-yl]methyl (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OC[C@@]12C(=O)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]2(O)CCl.
What is the InChIKey of [(4R,4aS,7R,8S,8aR)-4-(chloromethyl)-4-hydroxy-7,8-dimethyl-5-oxo-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,6,7,8a-hexahydronaphthalen-4a-yl]methyl (E)-2-methylbut-2-enoate?
The InChIKey is UJLLFFUDFMVGBN-SWMUMAEJSA-N. The full InChI is InChI=1S/C25H35ClO6/c1-5-16(2)22(29)32-15-25-19(7-6-9-24(25,30)14-26)23(4,17(3)11-20(25)27)10-8-18-12-21(28)31-13-18/h5,12,17,19,30H,6-11,13-15H2,1-4H3/b16-5+/t17-,19-,23+,24+,25+/m1/s1.
What are the key properties of [(4R,4aS,7R,8S,8aR)-4-(chloromethyl)-4-hydroxy-7,8-dimethyl-5-oxo-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,6,7,8a-hexahydronaphthalen-4a-yl]methyl (E)-2-methylbut-2-enoate?
[(4R,4aS,7R,8S,8aR)-4-(chloromethyl)-4-hydroxy-7,8-dimethyl-5-oxo-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,6,7,8a-hexahydronaphthalen-4a-yl]methyl (E)-2-methylbut-2-enoate has a molecular weight of 467.00 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,7R,8S,8aR)-4-(chloromethyl)-4-hydroxy-7,8-dimethyl-5-oxo-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,6,7,8a-hexahydronaphthalen-4a-yl]methyl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 177378225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).