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

C17H26O5 — CID 11515118

IUPAC[(4S)-4-[(3S,3aR,6R,7aR)-6-hydroxy-3,6-dimethyl-2-oxo-3,3a,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate
SMILESCC(=O)OCCC[C@H](C)C1=C[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@]1(C)O
InChIInChI=1S/C17H26O5/c1-10(6-5-7-21-12(3)18)14-8-13-11(2)16(19)22-15(13)9-17(14,4)20/h8,10-11,13,15,20H,5-7,9H2,1-4H3/t10-,11-,13+,15+,17+/m0/s1
InChIKeyURCJMQGGAZJGGL-MRJZCNKMSA-N
MW310.39 g/mol
LogP2.22
Rot. Bonds5

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

[(4S)-4-[(3S,3aR,6R,7aR)-6-hydroxy-3,6-dimethyl-2-oxo-3,3a,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate (PubChem CID 11515118) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is [(4S)-4-[(3S,3aR,6R,7aR)-6-hydroxy-3,6-dimethyl-2-oxo-3,3a,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate.

Molecular Properties

Compound Name[(4S)-4-[(3S,3aR,6R,7aR)-6-hydroxy-3,6-dimethyl-2-oxo-3,3a,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate
PubChem CID11515118
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name[(4S)-4-[(3S,3aR,6R,7aR)-6-hydroxy-3,6-dimethyl-2-oxo-3,3a,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate
SMILESCC(=O)OCCC[C@H](C)C1=C[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@]1(C)O
InChIInChI=1S/C17H26O5/c1-10(6-5-7-21-12(3)18)14-8-13-11(2)16(19)22-15(13)9-17(14,4)20/h8,10-11,13,15,20H,5-7,9H2,1-4H3/t10-,11-,13+,15+,17+/m0/s1
InChIKeyURCJMQGGAZJGGL-MRJZCNKMSA-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,3aR,6R,7aR)-6-hydroxy-3,6-dimethyl-2-oxo-3,3a,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate?
The IUPAC name of [(4S)-4-[(3S,3aR,6R,7aR)-6-hydroxy-3,6-dimethyl-2-oxo-3,3a,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate (CID 11515118) is [(4S)-4-[(3S,3aR,6R,7aR)-6-hydroxy-3,6-dimethyl-2-oxo-3,3a,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate.
What is the SMILES notation for [(4S)-4-[(3S,3aR,6R,7aR)-6-hydroxy-3,6-dimethyl-2-oxo-3,3a,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate?
The canonical SMILES for [(4S)-4-[(3S,3aR,6R,7aR)-6-hydroxy-3,6-dimethyl-2-oxo-3,3a,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate is CC(=O)OCCC[C@H](C)C1=C[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@]1(C)O.
What is the InChIKey of [(4S)-4-[(3S,3aR,6R,7aR)-6-hydroxy-3,6-dimethyl-2-oxo-3,3a,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate?
The InChIKey is URCJMQGGAZJGGL-MRJZCNKMSA-N. The full InChI is InChI=1S/C17H26O5/c1-10(6-5-7-21-12(3)18)14-8-13-11(2)16(19)22-15(13)9-17(14,4)20/h8,10-11,13,15,20H,5-7,9H2,1-4H3/t10-,11-,13+,15+,17+/m0/s1.
What are the key properties of [(4S)-4-[(3S,3aR,6R,7aR)-6-hydroxy-3,6-dimethyl-2-oxo-3,3a,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate?
[(4S)-4-[(3S,3aR,6R,7aR)-6-hydroxy-3,6-dimethyl-2-oxo-3,3a,7,7a-tetrahydro-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,3aR,6R,7aR)-6-hydroxy-3,6-dimethyl-2-oxo-3,3a,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate is sourced from PubChem (CID 11515118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).