[(4S)-4-[(3aR,7aS)-6-(acetyloxymethyl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate

C19H26O6 — CID 14314487

IUPAC[(4S)-4-[(3aR,7aS)-6-(acetyloxymethyl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate
SMILESC=C1C(=O)O[C@H]2CC(COC(C)=O)=C([C@@H](C)CCCOC(C)=O)C[C@H]12
InChIInChI=1S/C19H26O6/c1-11(6-5-7-23-13(3)20)16-9-17-12(2)19(22)25-18(17)8-15(16)10-24-14(4)21/h11,17-18H,2,5-10H2,1,3-4H3/t11-,17+,18-/m0/s1
InChIKeyUKGBQQUROCAJPL-PDSMFRHLSA-N
MW350.41 g/mol
LogP2.72
Rot. Bonds7

About [(4S)-4-[(3aR,7aS)-6-(acetyloxymethyl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate

[(4S)-4-[(3aR,7aS)-6-(acetyloxymethyl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate (PubChem CID 14314487) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is [(4S)-4-[(3aR,7aS)-6-(acetyloxymethyl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate.

Molecular Properties

Compound Name[(4S)-4-[(3aR,7aS)-6-(acetyloxymethyl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate
PubChem CID14314487
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name[(4S)-4-[(3aR,7aS)-6-(acetyloxymethyl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate
SMILESC=C1C(=O)O[C@H]2CC(COC(C)=O)=C([C@@H](C)CCCOC(C)=O)C[C@H]12
InChIInChI=1S/C19H26O6/c1-11(6-5-7-23-13(3)20)16-9-17-12(2)19(22)25-18(17)8-15(16)10-24-14(4)21/h11,17-18H,2,5-10H2,1,3-4H3/t11-,17+,18-/m0/s1
InChIKeyUKGBQQUROCAJPL-PDSMFRHLSA-N
XLogP2.72
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Costunolide
CID 5281437
(+)-Alantolactone
CID 72724
2(3H)-Benzofuranone, 3a,4,5,7a-tetrahydro-3,6-dimethyl-
CID 6427076
Bohlmann K2631
CID 327378
Wine lactone
CID 10820954
Inulicin
CID 75528891
Sedanolide
CID 5018391
Tomentosin
CID 155173
Deoxyelephantopin
CID 6325056
7-Methyl-3-Methylidene-6-(3-Oxobutyl)-4,7,8,8A-Tetrahydro-3Ah-Cyclohepta(B)Furan-2-One
CID 540288
Deacetylinulicin
CID 25018670
Cyclodeca(b)furan-2(3H)-one, 3a,4,5,8,9,11a-hexahydro-6,10-dimethyl-3-methylene-, (3aS-(3aR*,6E,10E,11aS*))-
CID 6436243

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[(3aR,7aS)-6-(acetyloxymethyl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate?
The IUPAC name of [(4S)-4-[(3aR,7aS)-6-(acetyloxymethyl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate (CID 14314487) is [(4S)-4-[(3aR,7aS)-6-(acetyloxymethyl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate.
What is the SMILES notation for [(4S)-4-[(3aR,7aS)-6-(acetyloxymethyl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate?
The canonical SMILES for [(4S)-4-[(3aR,7aS)-6-(acetyloxymethyl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate is C=C1C(=O)O[C@H]2CC(COC(C)=O)=C([C@@H](C)CCCOC(C)=O)C[C@H]12.
What is the InChIKey of [(4S)-4-[(3aR,7aS)-6-(acetyloxymethyl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate?
The InChIKey is UKGBQQUROCAJPL-PDSMFRHLSA-N. The full InChI is InChI=1S/C19H26O6/c1-11(6-5-7-23-13(3)20)16-9-17-12(2)19(22)25-18(17)8-15(16)10-24-14(4)21/h11,17-18H,2,5-10H2,1,3-4H3/t11-,17+,18-/m0/s1.
What are the key properties of [(4S)-4-[(3aR,7aS)-6-(acetyloxymethyl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate?
[(4S)-4-[(3aR,7aS)-6-(acetyloxymethyl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate has a molecular weight of 350.41 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[(3aR,7aS)-6-(acetyloxymethyl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate is sourced from PubChem (CID 14314487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).