(7-acetyloxy-8-methyl-9,9-diphenylxanthen-3-yl) acetate

C30H24O5 — CID 70562525

IUPAC(7-acetyloxy-8-methyl-9,9-diphenylxanthen-3-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)Oc1ccc(OC(C)=O)c(C)c1C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H24O5/c1-19-26(34-21(3)32)16-17-27-29(19)30(22-10-6-4-7-11-22,23-12-8-5-9-13-23)25-15-14-24(33-20(2)31)18-28(25)35-27/h4-18H,1-3H3
InChIKeyDZRUYNGYKRPVNF-UHFFFAOYSA-N
MW464.52 g/mol
LogP6.33
Rot. Bonds4

About (7-acetyloxy-8-methyl-9,9-diphenylxanthen-3-yl) acetate

(7-acetyloxy-8-methyl-9,9-diphenylxanthen-3-yl) acetate (PubChem CID 70562525) has the molecular formula C30H24O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is (7-acetyloxy-8-methyl-9,9-diphenylxanthen-3-yl) acetate.

Molecular Properties

Compound Name(7-acetyloxy-8-methyl-9,9-diphenylxanthen-3-yl) acetate
PubChem CID70562525
Molecular FormulaC30H24O5
Molecular Weight464.52 g/mol
Exact Mass464.16
IUPAC Name(7-acetyloxy-8-methyl-9,9-diphenylxanthen-3-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)Oc1ccc(OC(C)=O)c(C)c1C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H24O5/c1-19-26(34-21(3)32)16-17-27-29(19)30(22-10-6-4-7-11-22,23-12-8-5-9-13-23)25-15-14-24(33-20(2)31)18-28(25)35-27/h4-18H,1-3H3
InChIKeyDZRUYNGYKRPVNF-UHFFFAOYSA-N
XLogP6.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 89432471
2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)acetic acid
CID 91060599
(6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;pyrrole-2,5-dione
CID 67127068
[2-(2,4-diacetyloxyphenyl)oxiran-2-yl]methyl 2-phenylacetate
CID 21189077
(5-amino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 58325865
(4-deuterio-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 57227385
3'-acetyloxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
CID 90689393
acetyl 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
CID 90792179
1,8-dimethoxy-9-(4-methoxyphenyl)-9-phenylxanthene
CID 15856539
(6-acetyloxy-5-methyl-9-oxoxanthen-2-yl) acetate
CID 71397936
3'-acetyloxy-6'-hydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
CID 54321497
(6'-acetyloxy-5-carbonazidoyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 91188977

Frequently Asked Questions

What is the IUPAC name of (7-acetyloxy-8-methyl-9,9-diphenylxanthen-3-yl) acetate?
The IUPAC name of (7-acetyloxy-8-methyl-9,9-diphenylxanthen-3-yl) acetate (CID 70562525) is (7-acetyloxy-8-methyl-9,9-diphenylxanthen-3-yl) acetate.
What is the SMILES notation for (7-acetyloxy-8-methyl-9,9-diphenylxanthen-3-yl) acetate?
The canonical SMILES for (7-acetyloxy-8-methyl-9,9-diphenylxanthen-3-yl) acetate is CC(=O)Oc1ccc2c(c1)Oc1ccc(OC(C)=O)c(C)c1C2(c1ccccc1)c1ccccc1.
What is the InChIKey of (7-acetyloxy-8-methyl-9,9-diphenylxanthen-3-yl) acetate?
The InChIKey is DZRUYNGYKRPVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24O5/c1-19-26(34-21(3)32)16-17-27-29(19)30(22-10-6-4-7-11-22,23-12-8-5-9-13-23)25-15-14-24(33-20(2)31)18-28(25)35-27/h4-18H,1-3H3.
What are the key properties of (7-acetyloxy-8-methyl-9,9-diphenylxanthen-3-yl) acetate?
(7-acetyloxy-8-methyl-9,9-diphenylxanthen-3-yl) acetate has a molecular weight of 464.52 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetyloxy-8-methyl-9,9-diphenylxanthen-3-yl) acetate is sourced from PubChem (CID 70562525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).