(2'-acetyloxy-9,9'-spirobi[fluorene]-2-yl) acetate

C29H20O4 — CID 631585

IUPAC(2'-acetyloxy-9,9'-spirobi[fluorene]-2-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-c2ccc(OC(C)=O)cc21
InChIInChI=1S/C29H20O4/c1-17(30)32-19-11-13-23-21-7-3-5-9-25(21)29(27(23)15-19)26-10-6-4-8-22(26)24-14-12-20(16-28(24)29)33-18(2)31/h3-16H,1-2H3
InChIKeyLSIWHKJALQOSAD-UHFFFAOYSA-N
MW432.48 g/mol
LogP5.88
Rot. Bonds2

About (2'-acetyloxy-9,9'-spirobi[fluorene]-2-yl) acetate

(2'-acetyloxy-9,9'-spirobi[fluorene]-2-yl) acetate (PubChem CID 631585) has the molecular formula C29H20O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is (2'-acetyloxy-9,9'-spirobi[fluorene]-2-yl) acetate.

Molecular Properties

Compound Name(2'-acetyloxy-9,9'-spirobi[fluorene]-2-yl) acetate
PubChem CID631585
Molecular FormulaC29H20O4
Molecular Weight432.48 g/mol
Exact Mass432.14
IUPAC Name(2'-acetyloxy-9,9'-spirobi[fluorene]-2-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-c2ccc(OC(C)=O)cc21
InChIInChI=1S/C29H20O4/c1-17(30)32-19-11-13-23-21-7-3-5-9-25(21)29(27(23)15-19)26-10-6-4-8-22(26)24-14-12-20(16-28(24)29)33-18(2)31/h3-16H,1-2H3
InChIKeyLSIWHKJALQOSAD-UHFFFAOYSA-N
XLogP5.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.48
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2'-acetyloxy-9,9'-spirobi[fluorene]-2-yl) acetate?
The IUPAC name of (2'-acetyloxy-9,9'-spirobi[fluorene]-2-yl) acetate (CID 631585) is (2'-acetyloxy-9,9'-spirobi[fluorene]-2-yl) acetate.
What is the SMILES notation for (2'-acetyloxy-9,9'-spirobi[fluorene]-2-yl) acetate?
The canonical SMILES for (2'-acetyloxy-9,9'-spirobi[fluorene]-2-yl) acetate is CC(=O)Oc1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-c2ccc(OC(C)=O)cc21.
What is the InChIKey of (2'-acetyloxy-9,9'-spirobi[fluorene]-2-yl) acetate?
The InChIKey is LSIWHKJALQOSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20O4/c1-17(30)32-19-11-13-23-21-7-3-5-9-25(21)29(27(23)15-19)26-10-6-4-8-22(26)24-14-12-20(16-28(24)29)33-18(2)31/h3-16H,1-2H3.
What are the key properties of (2'-acetyloxy-9,9'-spirobi[fluorene]-2-yl) acetate?
(2'-acetyloxy-9,9'-spirobi[fluorene]-2-yl) acetate has a molecular weight of 432.48 g/mol, XLogP of 5.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'-acetyloxy-9,9'-spirobi[fluorene]-2-yl) acetate is sourced from PubChem (CID 631585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).