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

C17H26O5 — CID 164620110

IUPAC[(4S)-4-[(3S,3aS,4S,7aR)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-5-yl]pentyl] acetate
SMILESCC(=O)OCCC[C@H](C)C1=C(C)C[C@H]2OC(=O)[C@@H](C)[C@H]2[C@@H]1O
InChIInChI=1S/C17H26O5/c1-9(6-5-7-21-12(4)18)14-10(2)8-13-15(16(14)19)11(3)17(20)22-13/h9,11,13,15-16,19H,5-8H2,1-4H3/t9-,11-,13+,15+,16+/m0/s1
InChIKeyOSCDGRYYWBLDMQ-LVVWVTSZSA-N
MW310.39 g/mol
LogP2.22
Rot. Bonds5

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

[(4S)-4-[(3S,3aS,4S,7aR)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-5-yl]pentyl] acetate (PubChem CID 164620110) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is [(4S)-4-[(3S,3aS,4S,7aR)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-5-yl]pentyl] acetate.

Molecular Properties

Compound Name[(4S)-4-[(3S,3aS,4S,7aR)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-5-yl]pentyl] acetate
PubChem CID164620110
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name[(4S)-4-[(3S,3aS,4S,7aR)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-5-yl]pentyl] acetate
SMILESCC(=O)OCCC[C@H](C)C1=C(C)C[C@H]2OC(=O)[C@@H](C)[C@H]2[C@@H]1O
InChIInChI=1S/C17H26O5/c1-9(6-5-7-21-12(4)18)14-10(2)8-13-15(16(14)19)11(3)17(20)22-13/h9,11,13,15-16,19H,5-8H2,1-4H3/t9-,11-,13+,15+,16+/m0/s1
InChIKeyOSCDGRYYWBLDMQ-LVVWVTSZSA-N
XLogP2.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[(3S,3aS,4S,7aR)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-5-yl]pentyl] acetate?
The IUPAC name of [(4S)-4-[(3S,3aS,4S,7aR)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-5-yl]pentyl] acetate (CID 164620110) is [(4S)-4-[(3S,3aS,4S,7aR)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-5-yl]pentyl] acetate.
What is the SMILES notation for [(4S)-4-[(3S,3aS,4S,7aR)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-5-yl]pentyl] acetate?
The canonical SMILES for [(4S)-4-[(3S,3aS,4S,7aR)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-5-yl]pentyl] acetate is CC(=O)OCCC[C@H](C)C1=C(C)C[C@H]2OC(=O)[C@@H](C)[C@H]2[C@@H]1O.
What is the InChIKey of [(4S)-4-[(3S,3aS,4S,7aR)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-5-yl]pentyl] acetate?
The InChIKey is OSCDGRYYWBLDMQ-LVVWVTSZSA-N. The full InChI is InChI=1S/C17H26O5/c1-9(6-5-7-21-12(4)18)14-10(2)8-13-15(16(14)19)11(3)17(20)22-13/h9,11,13,15-16,19H,5-8H2,1-4H3/t9-,11-,13+,15+,16+/m0/s1.
What are the key properties of [(4S)-4-[(3S,3aS,4S,7aR)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-5-yl]pentyl] acetate?
[(4S)-4-[(3S,3aS,4S,7aR)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-5-yl]pentyl] acetate has a molecular weight of 310.39 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[(3S,3aS,4S,7aR)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-5-yl]pentyl] acetate is sourced from PubChem (CID 164620110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).