[(3S,4aR,5S,6R,6aR,10R,10bR)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] benzoate

C31H38O9 — CID 122186895

IUPAC[(3S,4aR,5S,6R,6aR,10R,10bR)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] benzoate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(C)O[C@]3(CC[C@]2(C)C2C(OC(=O)c4ccccc4)CC=C(C)[C@@]21C)COC(=O)C3
InChIInChI=1S/C31H38O9/c1-18-12-13-22(39-27(35)21-10-8-7-9-11-21)24-28(4)14-15-31(16-23(34)36-17-31)40-30(28,6)26(38-20(3)33)25(29(18,24)5)37-19(2)32/h7-12,22,24-26H,13-17H2,1-6H3/t22?,24?,25-,26-,28+,29-,30-,31-/m0/s1
InChIKeyXYYMUFSAXSAILU-YYFZKOFVSA-N
MW554.64 g/mol
LogP4.32
Rot. Bonds4

About [(3S,4aR,5S,6R,6aR,10R,10bR)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] benzoate

[(3S,4aR,5S,6R,6aR,10R,10bR)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] benzoate (PubChem CID 122186895) has the molecular formula C31H38O9 and a molecular weight of 554.64 g/mol. Its IUPAC name is [(3S,4aR,5S,6R,6aR,10R,10bR)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] benzoate.

Molecular Properties

Compound Name[(3S,4aR,5S,6R,6aR,10R,10bR)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] benzoate
PubChem CID122186895
Molecular FormulaC31H38O9
Molecular Weight554.64 g/mol
Exact Mass554.25
IUPAC Name[(3S,4aR,5S,6R,6aR,10R,10bR)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] benzoate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(C)O[C@]3(CC[C@]2(C)C2C(OC(=O)c4ccccc4)CC=C(C)[C@@]21C)COC(=O)C3
InChIInChI=1S/C31H38O9/c1-18-12-13-22(39-27(35)21-10-8-7-9-11-21)24-28(4)14-15-31(16-23(34)36-17-31)40-30(28,6)26(38-20(3)33)25(29(18,24)5)37-19(2)32/h7-12,22,24-26H,13-17H2,1-6H3/t22?,24?,25-,26-,28+,29-,30-,31-/m0/s1
InChIKeyXYYMUFSAXSAILU-YYFZKOFVSA-N
XLogP4.32
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3S,4aR,5S,6R,6aR,10R,10bR)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4aR,5S,6R,6aR,10R,10bR)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] benzoate?
The IUPAC name of [(3S,4aR,5S,6R,6aR,10R,10bR)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] benzoate (CID 122186895) is [(3S,4aR,5S,6R,6aR,10R,10bR)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] benzoate.
What is the SMILES notation for [(3S,4aR,5S,6R,6aR,10R,10bR)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] benzoate?
The canonical SMILES for [(3S,4aR,5S,6R,6aR,10R,10bR)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] benzoate is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(C)O[C@]3(CC[C@]2(C)C2C(OC(=O)c4ccccc4)CC=C(C)[C@@]21C)COC(=O)C3.
What is the InChIKey of [(3S,4aR,5S,6R,6aR,10R,10bR)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] benzoate?
The InChIKey is XYYMUFSAXSAILU-YYFZKOFVSA-N. The full InChI is InChI=1S/C31H38O9/c1-18-12-13-22(39-27(35)21-10-8-7-9-11-21)24-28(4)14-15-31(16-23(34)36-17-31)40-30(28,6)26(38-20(3)33)25(29(18,24)5)37-19(2)32/h7-12,22,24-26H,13-17H2,1-6H3/t22?,24?,25-,26-,28+,29-,30-,31-/m0/s1.
What are the key properties of [(3S,4aR,5S,6R,6aR,10R,10bR)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] benzoate?
[(3S,4aR,5S,6R,6aR,10R,10bR)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] benzoate has a molecular weight of 554.64 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4aR,5S,6R,6aR,10R,10bR)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] benzoate is sourced from PubChem (CID 122186895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).