(4'-acetyloxy-7,7'-dimethyl-3,3'-spirobi[1,2-dihydroindene]-4-yl) acetate

C23H24O4 — CID 58636069

IUPAC(4'-acetyloxy-7,7'-dimethyl-3,3'-spirobi[1,2-dihydroindene]-4-yl) acetate
SMILESCC(=O)Oc1ccc(C)c2c1C1(CC2)CCc2c(C)ccc(OC(C)=O)c21
InChIInChI=1S/C23H24O4/c1-13-5-7-19(26-15(3)24)21-17(13)9-11-23(21)12-10-18-14(2)6-8-20(22(18)23)27-16(4)25/h5-8H,9-12H2,1-4H3
InChIKeyWXBFWUHTKUDOBF-UHFFFAOYSA-N
MW364.44 g/mol
LogP4.33
Rot. Bonds2

About (4'-acetyloxy-7,7'-dimethyl-3,3'-spirobi[1,2-dihydroindene]-4-yl) acetate

(4'-acetyloxy-7,7'-dimethyl-3,3'-spirobi[1,2-dihydroindene]-4-yl) acetate (PubChem CID 58636069) has the molecular formula C23H24O4 and a molecular weight of 364.44 g/mol. Its IUPAC name is (4'-acetyloxy-7,7'-dimethyl-3,3'-spirobi[1,2-dihydroindene]-4-yl) acetate.

Molecular Properties

Compound Name(4'-acetyloxy-7,7'-dimethyl-3,3'-spirobi[1,2-dihydroindene]-4-yl) acetate
PubChem CID58636069
Molecular FormulaC23H24O4
Molecular Weight364.44 g/mol
Exact Mass364.17
IUPAC Name(4'-acetyloxy-7,7'-dimethyl-3,3'-spirobi[1,2-dihydroindene]-4-yl) acetate
SMILESCC(=O)Oc1ccc(C)c2c1C1(CC2)CCc2c(C)ccc(OC(C)=O)c21
InChIInChI=1S/C23H24O4/c1-13-5-7-19(26-15(3)24)21-17(13)9-11-23(21)12-10-18-14(2)6-8-20(22(18)23)27-16(4)25/h5-8H,9-12H2,1-4H3
InChIKeyWXBFWUHTKUDOBF-UHFFFAOYSA-N
XLogP4.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-acetyloxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate
CID 152625052
[(8S,9R,13S,14S)-4,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate
CID 6954976
(5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate
CID 15503045
(4-carbonochloridoyl-2-methylphenyl) acetate
CID 88906755
(6-acetyloxy-1,8,9,10,11,11-hexachloro-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl) acetate
CID 2795220
(4,9-diacetyloxy-5,6,7,8-tetrahydrophenanthren-1-yl) acetate
CID 11810420
(2,3-diacetyloxy-4-methylphenyl) acetate;(3,4,5-triacetyloxy-2-methylphenyl) acetate
CID 88611295
(7-methyl-1-benzothiophen-4-yl) acetate
CID 119087139
(3-acetyloxy-13-ethyl-4-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl) acetate
CID 3403469
[(13S,14S,17S)-3-acetyloxy-13-ethyl-4-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 40654525
(15-acetyloxy-23,29-dimethyl-19,32-dioxo-4,5-diphenyl-3,6,18,20-tetrazaoctacyclo[20.7.1.13,6.18,12.04,20.05,18.026,30.016,31]dotriaconta-1(29),8,10,12(31),13,15,22,24,26(30),27-decaen-9-yl) acetate
CID 69281965
(5-acetyloxy-1-methylnaphthalen-2-yl) acetate
CID 68947092

Frequently Asked Questions

What is the IUPAC name of (4'-acetyloxy-7,7'-dimethyl-3,3'-spirobi[1,2-dihydroindene]-4-yl) acetate?
The IUPAC name of (4'-acetyloxy-7,7'-dimethyl-3,3'-spirobi[1,2-dihydroindene]-4-yl) acetate (CID 58636069) is (4'-acetyloxy-7,7'-dimethyl-3,3'-spirobi[1,2-dihydroindene]-4-yl) acetate.
What is the SMILES notation for (4'-acetyloxy-7,7'-dimethyl-3,3'-spirobi[1,2-dihydroindene]-4-yl) acetate?
The canonical SMILES for (4'-acetyloxy-7,7'-dimethyl-3,3'-spirobi[1,2-dihydroindene]-4-yl) acetate is CC(=O)Oc1ccc(C)c2c1C1(CC2)CCc2c(C)ccc(OC(C)=O)c21.
What is the InChIKey of (4'-acetyloxy-7,7'-dimethyl-3,3'-spirobi[1,2-dihydroindene]-4-yl) acetate?
The InChIKey is WXBFWUHTKUDOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O4/c1-13-5-7-19(26-15(3)24)21-17(13)9-11-23(21)12-10-18-14(2)6-8-20(22(18)23)27-16(4)25/h5-8H,9-12H2,1-4H3.
What are the key properties of (4'-acetyloxy-7,7'-dimethyl-3,3'-spirobi[1,2-dihydroindene]-4-yl) acetate?
(4'-acetyloxy-7,7'-dimethyl-3,3'-spirobi[1,2-dihydroindene]-4-yl) acetate has a molecular weight of 364.44 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4'-acetyloxy-7,7'-dimethyl-3,3'-spirobi[1,2-dihydroindene]-4-yl) acetate is sourced from PubChem (CID 58636069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).