[(4R,4aR,5R,8aR)-8a-acetyloxy-5-hydroxy-3,4a,5-trimethyl-9-oxo-4,6,7,8-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate

C22H28O7 — CID 5459072

IUPAC[(4R,4aR,5R,8aR)-8a-acetyloxy-5-hydroxy-3,4a,5-trimethyl-9-oxo-4,6,7,8-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@]2(OC(C)=O)CCC[C@@](C)(O)[C@@]12C
InChIInChI=1S/C22H28O7/c1-7-12(2)19(25)28-18-15-13(3)11-27-16(15)17(24)22(29-14(4)23)10-8-9-20(5,26)21(18,22)6/h7,11,18,26H,8-10H2,1-6H3/b12-7-/t18-,20-,21-,22+/m1/s1
InChIKeyXJLPGDXSMONXCG-LQMMDOLBSA-N
MW404.46 g/mol
LogP3.58
Rot. Bonds3

About [(4R,4aR,5R,8aR)-8a-acetyloxy-5-hydroxy-3,4a,5-trimethyl-9-oxo-4,6,7,8-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate

[(4R,4aR,5R,8aR)-8a-acetyloxy-5-hydroxy-3,4a,5-trimethyl-9-oxo-4,6,7,8-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate (PubChem CID 5459072) has the molecular formula C22H28O7 and a molecular weight of 404.46 g/mol. Its IUPAC name is [(4R,4aR,5R,8aR)-8a-acetyloxy-5-hydroxy-3,4a,5-trimethyl-9-oxo-4,6,7,8-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(4R,4aR,5R,8aR)-8a-acetyloxy-5-hydroxy-3,4a,5-trimethyl-9-oxo-4,6,7,8-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID5459072
Molecular FormulaC22H28O7
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Name[(4R,4aR,5R,8aR)-8a-acetyloxy-5-hydroxy-3,4a,5-trimethyl-9-oxo-4,6,7,8-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@]2(OC(C)=O)CCC[C@@](C)(O)[C@@]12C
InChIInChI=1S/C22H28O7/c1-7-12(2)19(25)28-18-15-13(3)11-27-16(15)17(24)22(29-14(4)23)10-8-9-20(5,26)21(18,22)6/h7,11,18,26H,8-10H2,1-6H3/b12-7-/t18-,20-,21-,22+/m1/s1
InChIKeyXJLPGDXSMONXCG-LQMMDOLBSA-N
XLogP3.58
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(4R,4aR,5R,8aR)-8a-acetyloxy-5-hydroxy-3,4a,5-trimethyl-9-oxo-4,6,7,8-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,5R,8aR)-8a-acetyloxy-5-hydroxy-3,4a,5-trimethyl-9-oxo-4,6,7,8-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(4R,4aR,5R,8aR)-8a-acetyloxy-5-hydroxy-3,4a,5-trimethyl-9-oxo-4,6,7,8-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate (CID 5459072) is [(4R,4aR,5R,8aR)-8a-acetyloxy-5-hydroxy-3,4a,5-trimethyl-9-oxo-4,6,7,8-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(4R,4aR,5R,8aR)-8a-acetyloxy-5-hydroxy-3,4a,5-trimethyl-9-oxo-4,6,7,8-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(4R,4aR,5R,8aR)-8a-acetyloxy-5-hydroxy-3,4a,5-trimethyl-9-oxo-4,6,7,8-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@]2(OC(C)=O)CCC[C@@](C)(O)[C@@]12C.
What is the InChIKey of [(4R,4aR,5R,8aR)-8a-acetyloxy-5-hydroxy-3,4a,5-trimethyl-9-oxo-4,6,7,8-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is XJLPGDXSMONXCG-LQMMDOLBSA-N. The full InChI is InChI=1S/C22H28O7/c1-7-12(2)19(25)28-18-15-13(3)11-27-16(15)17(24)22(29-14(4)23)10-8-9-20(5,26)21(18,22)6/h7,11,18,26H,8-10H2,1-6H3/b12-7-/t18-,20-,21-,22+/m1/s1.
What are the key properties of [(4R,4aR,5R,8aR)-8a-acetyloxy-5-hydroxy-3,4a,5-trimethyl-9-oxo-4,6,7,8-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate?
[(4R,4aR,5R,8aR)-8a-acetyloxy-5-hydroxy-3,4a,5-trimethyl-9-oxo-4,6,7,8-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 404.46 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,5R,8aR)-8a-acetyloxy-5-hydroxy-3,4a,5-trimethyl-9-oxo-4,6,7,8-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 5459072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).