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

C31H38O9 — CID 127032650

IUPAC[(1S,3R,4aR,5S,6R,6aR,10aS,10bS)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] benzoate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(C)O[C@]3(COC(=O)C3)C[C@H](OC(=O)c3ccccc3)[C@]2(C)[C@H]2CCC=C(C)[C@]12C
InChIInChI=1S/C31H38O9/c1-18-11-10-14-22-28(18,4)25(37-19(2)32)26(38-20(3)33)30(6)29(22,5)23(15-31(40-30)16-24(34)36-17-31)39-27(35)21-12-8-7-9-13-21/h7-9,11-13,22-23,25-26H,10,14-17H2,1-6H3/t22-,23-,25-,26-,28-,29-,30-,31+/m0/s1
InChIKeyUKKZGLUGVQWEGZ-RPXYYXLCSA-N
MW554.64 g/mol
LogP4.32
Rot. Bonds4

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

[(1S,3R,4aR,5S,6R,6aR,10aS,10bS)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] benzoate (PubChem CID 127032650) has the molecular formula C31H38O9 and a molecular weight of 554.64 g/mol. Its IUPAC name is [(1S,3R,4aR,5S,6R,6aR,10aS,10bS)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] benzoate.

Molecular Properties

Compound Name[(1S,3R,4aR,5S,6R,6aR,10aS,10bS)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] benzoate
PubChem CID127032650
Molecular FormulaC31H38O9
Molecular Weight554.64 g/mol
Exact Mass554.25
IUPAC Name[(1S,3R,4aR,5S,6R,6aR,10aS,10bS)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] benzoate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(C)O[C@]3(COC(=O)C3)C[C@H](OC(=O)c3ccccc3)[C@]2(C)[C@H]2CCC=C(C)[C@]12C
InChIInChI=1S/C31H38O9/c1-18-11-10-14-22-28(18,4)25(37-19(2)32)26(38-20(3)33)30(6)29(22,5)23(15-31(40-30)16-24(34)36-17-31)39-27(35)21-12-8-7-9-13-21/h7-9,11-13,22-23,25-26H,10,14-17H2,1-6H3/t22-,23-,25-,26-,28-,29-,30-,31+/m0/s1
InChIKeyUKKZGLUGVQWEGZ-RPXYYXLCSA-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 [(1S,3R,4aR,5S,6R,6aR,10aS,10bS)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4aR,5S,6R,6aR,10aS,10bS)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] benzoate?
The IUPAC name of [(1S,3R,4aR,5S,6R,6aR,10aS,10bS)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] benzoate (CID 127032650) is [(1S,3R,4aR,5S,6R,6aR,10aS,10bS)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] benzoate.
What is the SMILES notation for [(1S,3R,4aR,5S,6R,6aR,10aS,10bS)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] benzoate?
The canonical SMILES for [(1S,3R,4aR,5S,6R,6aR,10aS,10bS)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] benzoate is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(C)O[C@]3(COC(=O)C3)C[C@H](OC(=O)c3ccccc3)[C@]2(C)[C@H]2CCC=C(C)[C@]12C.
What is the InChIKey of [(1S,3R,4aR,5S,6R,6aR,10aS,10bS)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] benzoate?
The InChIKey is UKKZGLUGVQWEGZ-RPXYYXLCSA-N. The full InChI is InChI=1S/C31H38O9/c1-18-11-10-14-22-28(18,4)25(37-19(2)32)26(38-20(3)33)30(6)29(22,5)23(15-31(40-30)16-24(34)36-17-31)39-27(35)21-12-8-7-9-13-21/h7-9,11-13,22-23,25-26H,10,14-17H2,1-6H3/t22-,23-,25-,26-,28-,29-,30-,31+/m0/s1.
What are the key properties of [(1S,3R,4aR,5S,6R,6aR,10aS,10bS)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] benzoate?
[(1S,3R,4aR,5S,6R,6aR,10aS,10bS)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-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 [(1S,3R,4aR,5S,6R,6aR,10aS,10bS)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] benzoate is sourced from PubChem (CID 127032650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).