[(4aR,5S,7R,8S,8aR)-5-acetyloxy-7,8-dimethyl-4-oxo-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

C26H36O7 — CID 177378215

IUPAC[(4aR,5S,7R,8S,8aR)-5-acetyloxy-7,8-dimethyl-4-oxo-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
SMILESC/C=C(\C)C(=O)OC[C@]12C(=O)CCC[C@@H]1[C@@](C)(CCC1=CC(=O)OC1)[C@H](C)C[C@@H]2OC(C)=O
InChIInChI=1S/C26H36O7/c1-6-16(2)24(30)32-15-26-20(8-7-9-21(26)28)25(5,11-10-19-13-23(29)31-14-19)17(3)12-22(26)33-18(4)27/h6,13,17,20,22H,7-12,14-15H2,1-5H3/b16-6+/t17-,20-,22+,25+,26-/m1/s1
InChIKeyXBVQDBZRXLOQRK-OLXSTVHYSA-N
MW460.57 g/mol
LogP4.09
Rot. Bonds7

About [(4aR,5S,7R,8S,8aR)-5-acetyloxy-7,8-dimethyl-4-oxo-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

[(4aR,5S,7R,8S,8aR)-5-acetyloxy-7,8-dimethyl-4-oxo-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 (PubChem CID 177378215) has the molecular formula C26H36O7 and a molecular weight of 460.57 g/mol. Its IUPAC name is [(4aR,5S,7R,8S,8aR)-5-acetyloxy-7,8-dimethyl-4-oxo-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.

Molecular Properties

Compound Name[(4aR,5S,7R,8S,8aR)-5-acetyloxy-7,8-dimethyl-4-oxo-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
PubChem CID177378215
Molecular FormulaC26H36O7
Molecular Weight460.57 g/mol
Exact Mass460.25
IUPAC Name[(4aR,5S,7R,8S,8aR)-5-acetyloxy-7,8-dimethyl-4-oxo-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
SMILESC/C=C(\C)C(=O)OC[C@]12C(=O)CCC[C@@H]1[C@@](C)(CCC1=CC(=O)OC1)[C@H](C)C[C@@H]2OC(C)=O
InChIInChI=1S/C26H36O7/c1-6-16(2)24(30)32-15-26-20(8-7-9-21(26)28)25(5,11-10-19-13-23(29)31-14-19)17(3)12-22(26)33-18(4)27/h6,13,17,20,22H,7-12,14-15H2,1-5H3/b16-6+/t17-,20-,22+,25+,26-/m1/s1
InChIKeyXBVQDBZRXLOQRK-OLXSTVHYSA-N
XLogP4.09
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(4aR,5S,7R,8S,8aR)-5-acetyloxy-7,8-dimethyl-4-oxo-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,5S,7R,8S,8aR)-5-acetyloxy-7,8-dimethyl-4-oxo-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?
The IUPAC name of [(4aR,5S,7R,8S,8aR)-5-acetyloxy-7,8-dimethyl-4-oxo-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 177378215) is [(4aR,5S,7R,8S,8aR)-5-acetyloxy-7,8-dimethyl-4-oxo-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.
What is the SMILES notation for [(4aR,5S,7R,8S,8aR)-5-acetyloxy-7,8-dimethyl-4-oxo-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?
The canonical SMILES for [(4aR,5S,7R,8S,8aR)-5-acetyloxy-7,8-dimethyl-4-oxo-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 is C/C=C(\C)C(=O)OC[C@]12C(=O)CCC[C@@H]1[C@@](C)(CCC1=CC(=O)OC1)[C@H](C)C[C@@H]2OC(C)=O.
What is the InChIKey of [(4aR,5S,7R,8S,8aR)-5-acetyloxy-7,8-dimethyl-4-oxo-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?
The InChIKey is XBVQDBZRXLOQRK-OLXSTVHYSA-N. The full InChI is InChI=1S/C26H36O7/c1-6-16(2)24(30)32-15-26-20(8-7-9-21(26)28)25(5,11-10-19-13-23(29)31-14-19)17(3)12-22(26)33-18(4)27/h6,13,17,20,22H,7-12,14-15H2,1-5H3/b16-6+/t17-,20-,22+,25+,26-/m1/s1.
What are the key properties of [(4aR,5S,7R,8S,8aR)-5-acetyloxy-7,8-dimethyl-4-oxo-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?
[(4aR,5S,7R,8S,8aR)-5-acetyloxy-7,8-dimethyl-4-oxo-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 has a molecular weight of 460.57 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5S,7R,8S,8aR)-5-acetyloxy-7,8-dimethyl-4-oxo-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 is sourced from PubChem (CID 177378215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).