[(1S,3R,4aS,6S,6aS,7R,10aR,10bR)-1-acetyloxy-4a,6a,7,10b-tetramethyl-2',8-dioxospiro[1,2,5,6,7,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-6-yl] benzoate

C29H36O8 — CID 102063119

IUPAC[(1S,3R,4aS,6S,6aS,7R,10aR,10bR)-1-acetyloxy-4a,6a,7,10b-tetramethyl-2',8-dioxospiro[1,2,5,6,7,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-6-yl] benzoate
SMILESCC(=O)O[C@H]1C[C@@]2(COC(=O)C2)O[C@@]2(C)C[C@H](OC(=O)c3ccccc3)[C@@]3(C)[C@@H](CCC(=O)[C@@H]3C)[C@]12C
InChIInChI=1S/C29H36O8/c1-17-20(31)11-12-21-27(17,4)22(36-25(33)19-9-7-6-8-10-19)13-26(3)28(21,5)23(35-18(2)30)14-29(37-26)15-24(32)34-16-29/h6-10,17,21-23H,11-16H2,1-5H3/t17-,21+,22-,23-,26-,27+,28+,29+/m0/s1
InChIKeyXDXHLLRNZWVGPH-QUWPUCEVSA-N
MW512.60 g/mol
LogP4.04
Rot. Bonds3

About [(1S,3R,4aS,6S,6aS,7R,10aR,10bR)-1-acetyloxy-4a,6a,7,10b-tetramethyl-2',8-dioxospiro[1,2,5,6,7,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-6-yl] benzoate

[(1S,3R,4aS,6S,6aS,7R,10aR,10bR)-1-acetyloxy-4a,6a,7,10b-tetramethyl-2',8-dioxospiro[1,2,5,6,7,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-6-yl] benzoate (PubChem CID 102063119) has the molecular formula C29H36O8 and a molecular weight of 512.60 g/mol. Its IUPAC name is [(1S,3R,4aS,6S,6aS,7R,10aR,10bR)-1-acetyloxy-4a,6a,7,10b-tetramethyl-2',8-dioxospiro[1,2,5,6,7,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-6-yl] benzoate.

Molecular Properties

Compound Name[(1S,3R,4aS,6S,6aS,7R,10aR,10bR)-1-acetyloxy-4a,6a,7,10b-tetramethyl-2',8-dioxospiro[1,2,5,6,7,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-6-yl] benzoate
PubChem CID102063119
Molecular FormulaC29H36O8
Molecular Weight512.60 g/mol
Exact Mass512.24
IUPAC Name[(1S,3R,4aS,6S,6aS,7R,10aR,10bR)-1-acetyloxy-4a,6a,7,10b-tetramethyl-2',8-dioxospiro[1,2,5,6,7,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-6-yl] benzoate
SMILESCC(=O)O[C@H]1C[C@@]2(COC(=O)C2)O[C@@]2(C)C[C@H](OC(=O)c3ccccc3)[C@@]3(C)[C@@H](CCC(=O)[C@@H]3C)[C@]12C
InChIInChI=1S/C29H36O8/c1-17-20(31)11-12-21-27(17,4)22(36-25(33)19-9-7-6-8-10-19)13-26(3)28(21,5)23(35-18(2)30)14-29(37-26)15-24(32)34-16-29/h6-10,17,21-23H,11-16H2,1-5H3/t17-,21+,22-,23-,26-,27+,28+,29+/m0/s1
InChIKeyXDXHLLRNZWVGPH-QUWPUCEVSA-N
XLogP4.04
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,3R,4aS,6S,6aS,7R,10aR,10bR)-1-acetyloxy-4a,6a,7,10b-tetramethyl-2',8-dioxospiro[1,2,5,6,7,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-6-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4aS,6S,6aS,7R,10aR,10bR)-1-acetyloxy-4a,6a,7,10b-tetramethyl-2',8-dioxospiro[1,2,5,6,7,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-6-yl] benzoate?
The IUPAC name of [(1S,3R,4aS,6S,6aS,7R,10aR,10bR)-1-acetyloxy-4a,6a,7,10b-tetramethyl-2',8-dioxospiro[1,2,5,6,7,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-6-yl] benzoate (CID 102063119) is [(1S,3R,4aS,6S,6aS,7R,10aR,10bR)-1-acetyloxy-4a,6a,7,10b-tetramethyl-2',8-dioxospiro[1,2,5,6,7,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-6-yl] benzoate.
What is the SMILES notation for [(1S,3R,4aS,6S,6aS,7R,10aR,10bR)-1-acetyloxy-4a,6a,7,10b-tetramethyl-2',8-dioxospiro[1,2,5,6,7,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-6-yl] benzoate?
The canonical SMILES for [(1S,3R,4aS,6S,6aS,7R,10aR,10bR)-1-acetyloxy-4a,6a,7,10b-tetramethyl-2',8-dioxospiro[1,2,5,6,7,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-6-yl] benzoate is CC(=O)O[C@H]1C[C@@]2(COC(=O)C2)O[C@@]2(C)C[C@H](OC(=O)c3ccccc3)[C@@]3(C)[C@@H](CCC(=O)[C@@H]3C)[C@]12C.
What is the InChIKey of [(1S,3R,4aS,6S,6aS,7R,10aR,10bR)-1-acetyloxy-4a,6a,7,10b-tetramethyl-2',8-dioxospiro[1,2,5,6,7,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-6-yl] benzoate?
The InChIKey is XDXHLLRNZWVGPH-QUWPUCEVSA-N. The full InChI is InChI=1S/C29H36O8/c1-17-20(31)11-12-21-27(17,4)22(36-25(33)19-9-7-6-8-10-19)13-26(3)28(21,5)23(35-18(2)30)14-29(37-26)15-24(32)34-16-29/h6-10,17,21-23H,11-16H2,1-5H3/t17-,21+,22-,23-,26-,27+,28+,29+/m0/s1.
What are the key properties of [(1S,3R,4aS,6S,6aS,7R,10aR,10bR)-1-acetyloxy-4a,6a,7,10b-tetramethyl-2',8-dioxospiro[1,2,5,6,7,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-6-yl] benzoate?
[(1S,3R,4aS,6S,6aS,7R,10aR,10bR)-1-acetyloxy-4a,6a,7,10b-tetramethyl-2',8-dioxospiro[1,2,5,6,7,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-6-yl] benzoate has a molecular weight of 512.60 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4aS,6S,6aS,7R,10aR,10bR)-1-acetyloxy-4a,6a,7,10b-tetramethyl-2',8-dioxospiro[1,2,5,6,7,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-6-yl] benzoate is sourced from PubChem (CID 102063119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).