[(4aR,5R,6R,7R)-7-acetyloxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate

C22H22O7 — CID 70240436

IUPAC[(4aR,5R,6R,7R)-7-acetyloxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate
SMILESCC(=O)O[C@@H]1C=C2C=C3OC(=O)C(C)=C3C[C@]2(C)[C@@H](C)[C@H]1OC(=O)c1ccco1
InChIInChI=1S/C22H22O7/c1-11-15-10-22(4)12(2)19(29-21(25)16-6-5-7-26-16)18(27-13(3)23)9-14(22)8-17(15)28-20(11)24/h5-9,12,18-19H,10H2,1-4H3/t12-,18+,19+,22+/m0/s1
InChIKeySJWZOVOHVVTBDO-VQQXHSIVSA-N
MW398.41 g/mol
LogP3.48
Rot. Bonds3

About [(4aR,5R,6R,7R)-7-acetyloxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate

[(4aR,5R,6R,7R)-7-acetyloxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate (PubChem CID 70240436) has the molecular formula C22H22O7 and a molecular weight of 398.41 g/mol. Its IUPAC name is [(4aR,5R,6R,7R)-7-acetyloxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[(4aR,5R,6R,7R)-7-acetyloxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate
PubChem CID70240436
Molecular FormulaC22H22O7
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name[(4aR,5R,6R,7R)-7-acetyloxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate
SMILESCC(=O)O[C@@H]1C=C2C=C3OC(=O)C(C)=C3C[C@]2(C)[C@@H](C)[C@H]1OC(=O)c1ccco1
InChIInChI=1S/C22H22O7/c1-11-15-10-22(4)12(2)19(29-21(25)16-6-5-7-26-16)18(27-13(3)23)9-14(22)8-17(15)28-20(11)24/h5-9,12,18-19H,10H2,1-4H3/t12-,18+,19+,22+/m0/s1
InChIKeySJWZOVOHVVTBDO-VQQXHSIVSA-N
XLogP3.48
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(4aR,5R,6R,7R)-7-acetyloxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,5R,6R,7R)-7-acetyloxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate?
The IUPAC name of [(4aR,5R,6R,7R)-7-acetyloxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate (CID 70240436) is [(4aR,5R,6R,7R)-7-acetyloxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate.
What is the SMILES notation for [(4aR,5R,6R,7R)-7-acetyloxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate?
The canonical SMILES for [(4aR,5R,6R,7R)-7-acetyloxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate is CC(=O)O[C@@H]1C=C2C=C3OC(=O)C(C)=C3C[C@]2(C)[C@@H](C)[C@H]1OC(=O)c1ccco1.
What is the InChIKey of [(4aR,5R,6R,7R)-7-acetyloxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate?
The InChIKey is SJWZOVOHVVTBDO-VQQXHSIVSA-N. The full InChI is InChI=1S/C22H22O7/c1-11-15-10-22(4)12(2)19(29-21(25)16-6-5-7-26-16)18(27-13(3)23)9-14(22)8-17(15)28-20(11)24/h5-9,12,18-19H,10H2,1-4H3/t12-,18+,19+,22+/m0/s1.
What are the key properties of [(4aR,5R,6R,7R)-7-acetyloxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate?
[(4aR,5R,6R,7R)-7-acetyloxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate has a molecular weight of 398.41 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5R,6R,7R)-7-acetyloxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate is sourced from PubChem (CID 70240436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).