[(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-2-oxo-3'-phenylspiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate

C26H31NO7 — CID 164626799

IUPAC[(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-2-oxo-3'-phenylspiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate
SMILESCC(=O)OCCC[C@H](C)C1=C(C)C[C@H]2OC(=O)[C@]3(CC(c4ccccc4)=NO3)[C@H]2[C@@H]1OC(C)=O
InChIInChI=1S/C26H31NO7/c1-15(9-8-12-31-17(3)28)22-16(2)13-21-23(24(22)32-18(4)29)26(25(30)33-21)14-20(27-34-26)19-10-6-5-7-11-19/h5-7,10-11,15,21,23-24H,8-9,12-14H2,1-4H3/t15-,21+,23+,24+,26-/m0/s1
InChIKeyNYTDFDGBKIVLCK-BLVQCHFZSA-N
MW469.53 g/mol
LogP3.72
Rot. Bonds7

About [(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-2-oxo-3'-phenylspiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate

[(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-2-oxo-3'-phenylspiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate (PubChem CID 164626799) has the molecular formula C26H31NO7 and a molecular weight of 469.53 g/mol. Its IUPAC name is [(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-2-oxo-3'-phenylspiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate.

Molecular Properties

Compound Name[(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-2-oxo-3'-phenylspiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate
PubChem CID164626799
Molecular FormulaC26H31NO7
Molecular Weight469.53 g/mol
Exact Mass469.21
IUPAC Name[(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-2-oxo-3'-phenylspiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate
SMILESCC(=O)OCCC[C@H](C)C1=C(C)C[C@H]2OC(=O)[C@]3(CC(c4ccccc4)=NO3)[C@H]2[C@@H]1OC(C)=O
InChIInChI=1S/C26H31NO7/c1-15(9-8-12-31-17(3)28)22-16(2)13-21-23(24(22)32-18(4)29)26(25(30)33-21)14-20(27-34-26)19-10-6-5-7-11-19/h5-7,10-11,15,21,23-24H,8-9,12-14H2,1-4H3/t15-,21+,23+,24+,26-/m0/s1
InChIKeyNYTDFDGBKIVLCK-BLVQCHFZSA-N
XLogP3.72
TPSA100.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-2-oxo-3'-phenylspiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate?
The IUPAC name of [(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-2-oxo-3'-phenylspiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate (CID 164626799) is [(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-2-oxo-3'-phenylspiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate.
What is the SMILES notation for [(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-2-oxo-3'-phenylspiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate?
The canonical SMILES for [(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-2-oxo-3'-phenylspiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate is CC(=O)OCCC[C@H](C)C1=C(C)C[C@H]2OC(=O)[C@]3(CC(c4ccccc4)=NO3)[C@H]2[C@@H]1OC(C)=O.
What is the InChIKey of [(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-2-oxo-3'-phenylspiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate?
The InChIKey is NYTDFDGBKIVLCK-BLVQCHFZSA-N. The full InChI is InChI=1S/C26H31NO7/c1-15(9-8-12-31-17(3)28)22-16(2)13-21-23(24(22)32-18(4)29)26(25(30)33-21)14-20(27-34-26)19-10-6-5-7-11-19/h5-7,10-11,15,21,23-24H,8-9,12-14H2,1-4H3/t15-,21+,23+,24+,26-/m0/s1.
What are the key properties of [(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-2-oxo-3'-phenylspiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate?
[(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-2-oxo-3'-phenylspiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate has a molecular weight of 469.53 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-2-oxo-3'-phenylspiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate is sourced from PubChem (CID 164626799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).