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

C30H33NO7 — CID 164624254

IUPAC[(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-3'-naphthalen-2-yl-2-oxospiro[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(c4ccc5ccccc5c4)=NO3)[C@H]2[C@@H]1OC(C)=O
InChIInChI=1S/C30H33NO7/c1-17(8-7-13-35-19(3)32)26-18(2)14-25-27(28(26)36-20(4)33)30(29(34)37-25)16-24(31-38-30)23-12-11-21-9-5-6-10-22(21)15-23/h5-6,9-12,15,17,25,27-28H,7-8,13-14,16H2,1-4H3/t17-,25+,27+,28+,30-/m0/s1
InChIKeyGNUBYGBNYKDIOK-YIMCENIYSA-N
MW519.59 g/mol
LogP4.88
Rot. Bonds7

About [(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-3'-naphthalen-2-yl-2-oxospiro[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-3'-naphthalen-2-yl-2-oxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate (PubChem CID 164624254) has the molecular formula C30H33NO7 and a molecular weight of 519.59 g/mol. Its IUPAC name is [(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-3'-naphthalen-2-yl-2-oxospiro[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-3'-naphthalen-2-yl-2-oxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate
PubChem CID164624254
Molecular FormulaC30H33NO7
Molecular Weight519.59 g/mol
Exact Mass519.23
IUPAC Name[(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-3'-naphthalen-2-yl-2-oxospiro[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(c4ccc5ccccc5c4)=NO3)[C@H]2[C@@H]1OC(C)=O
InChIInChI=1S/C30H33NO7/c1-17(8-7-13-35-19(3)32)26-18(2)14-25-27(28(26)36-20(4)33)30(29(34)37-25)16-24(31-38-30)23-12-11-21-9-5-6-10-22(21)15-23/h5-6,9-12,15,17,25,27-28H,7-8,13-14,16H2,1-4H3/t17-,25+,27+,28+,30-/m0/s1
InChIKeyGNUBYGBNYKDIOK-YIMCENIYSA-N
XLogP4.88
TPSA100.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.59
LogP ≤ 54.88
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'}

Analyze [(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-3'-naphthalen-2-yl-2-oxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-3'-naphthalen-2-yl-2-oxospiro[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-3'-naphthalen-2-yl-2-oxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate (CID 164624254) is [(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-3'-naphthalen-2-yl-2-oxospiro[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-3'-naphthalen-2-yl-2-oxospiro[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-3'-naphthalen-2-yl-2-oxospiro[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(c4ccc5ccccc5c4)=NO3)[C@H]2[C@@H]1OC(C)=O.
What is the InChIKey of [(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-3'-naphthalen-2-yl-2-oxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate?
The InChIKey is GNUBYGBNYKDIOK-YIMCENIYSA-N. The full InChI is InChI=1S/C30H33NO7/c1-17(8-7-13-35-19(3)32)26-18(2)14-25-27(28(26)36-20(4)33)30(29(34)37-25)16-24(31-38-30)23-12-11-21-9-5-6-10-22(21)15-23/h5-6,9-12,15,17,25,27-28H,7-8,13-14,16H2,1-4H3/t17-,25+,27+,28+,30-/m0/s1.
What are the key properties of [(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-3'-naphthalen-2-yl-2-oxospiro[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-3'-naphthalen-2-yl-2-oxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate has a molecular weight of 519.59 g/mol, XLogP of 4.88, 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-3'-naphthalen-2-yl-2-oxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate is sourced from PubChem (CID 164624254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).