bis((7-acetyloxy-1,3,4,5,6,8-hexamethyl-9-phenyl-9H-xanthen-2-yl) benzoate);phenyl acetate;phenyl benzoate

C89H82O14 — CID 157115743

IUPACbis((7-acetyloxy-1,3,4,5,6,8-hexamethyl-9-phenyl-9H-xanthen-2-yl) benzoate);phenyl acetate;phenyl benzoate
SMILESCC(=O)Oc1c(C)c(C)c2c(c1C)C(c1ccccc1)c1c(C)c(OC(=O)c3ccccc3)c(C)c(C)c1O2.CC(=O)Oc1c(C)c(C)c2c(c1C)C(c1ccccc1)c1c(C)c(OC(=O)c3ccccc3)c(C)c(C)c1O2.CC(=O)Oc1ccccc1.O=C(Oc1ccccc1)c1ccccc1
InChIInChI=1S/2C34H32O5.C13H10O2.C8H8O2/c2*1-18-20(3)32-27(22(5)30(18)37-24(7)35)29(25-14-10-8-11-15-25)28-23(6)31(19(2)21(4)33(28)38-32)39-34(36)26-16-12-9-13-17-26;14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12;1-7(9)10-8-5-3-2-4-6-8/h2*8-17,29H,1-7H3;1-10H;2-6H,1H3
InChIKeyAHJNTVQLYUPHSJ-UHFFFAOYSA-N
MW1375.62 g/mol
LogP20.45
Rot. Bonds11

About bis((7-acetyloxy-1,3,4,5,6,8-hexamethyl-9-phenyl-9H-xanthen-2-yl) benzoate);phenyl acetate;phenyl benzoate

bis((7-acetyloxy-1,3,4,5,6,8-hexamethyl-9-phenyl-9H-xanthen-2-yl) benzoate);phenyl acetate;phenyl benzoate (PubChem CID 157115743) has the molecular formula C89H82O14 and a molecular weight of 1375.62 g/mol. Its IUPAC name is bis((7-acetyloxy-1,3,4,5,6,8-hexamethyl-9-phenyl-9H-xanthen-2-yl) benzoate);phenyl acetate;phenyl benzoate.

Molecular Properties

Compound Namebis((7-acetyloxy-1,3,4,5,6,8-hexamethyl-9-phenyl-9H-xanthen-2-yl) benzoate);phenyl acetate;phenyl benzoate
PubChem CID157115743
Molecular FormulaC89H82O14
Molecular Weight1375.62 g/mol
Exact Mass1374.57
IUPAC Namebis((7-acetyloxy-1,3,4,5,6,8-hexamethyl-9-phenyl-9H-xanthen-2-yl) benzoate);phenyl acetate;phenyl benzoate
SMILESCC(=O)Oc1c(C)c(C)c2c(c1C)C(c1ccccc1)c1c(C)c(OC(=O)c3ccccc3)c(C)c(C)c1O2.CC(=O)Oc1c(C)c(C)c2c(c1C)C(c1ccccc1)c1c(C)c(OC(=O)c3ccccc3)c(C)c(C)c1O2.CC(=O)Oc1ccccc1.O=C(Oc1ccccc1)c1ccccc1
InChIInChI=1S/2C34H32O5.C13H10O2.C8H8O2/c2*1-18-20(3)32-27(22(5)30(18)37-24(7)35)29(25-14-10-8-11-15-25)28-23(6)31(19(2)21(4)33(28)38-32)39-34(36)26-16-12-9-13-17-26;14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12;1-7(9)10-8-5-3-2-4-6-8/h2*8-17,29H,1-7H3;1-10H;2-6H,1H3
InChIKeyAHJNTVQLYUPHSJ-UHFFFAOYSA-N
XLogP20.45
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001375.62
LogP ≤ 520.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

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CID 58746982
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[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl] benzoate
CID 22959507
cyclohexane-1,4-diamine;phenyl acetate
CID 160761577
sodium;hydride;phenyl acetate
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lithium;hydride;phenyl acetate
CID 173276859
(4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate
CID 4077745
phenoxybenzene;phenyl acetate
CID 159251324
diphenyl carbonate;phenyl acetate
CID 90936233
formaldehyde;(4-methylphenyl) benzoate
CID 143467602
[2-(4-acetyloxyphenyl)-2-oxoethyl] benzoate
CID 4569147

Frequently Asked Questions

What is the IUPAC name of bis((7-acetyloxy-1,3,4,5,6,8-hexamethyl-9-phenyl-9H-xanthen-2-yl) benzoate);phenyl acetate;phenyl benzoate?
The IUPAC name of bis((7-acetyloxy-1,3,4,5,6,8-hexamethyl-9-phenyl-9H-xanthen-2-yl) benzoate);phenyl acetate;phenyl benzoate (CID 157115743) is bis((7-acetyloxy-1,3,4,5,6,8-hexamethyl-9-phenyl-9H-xanthen-2-yl) benzoate);phenyl acetate;phenyl benzoate.
What is the SMILES notation for bis((7-acetyloxy-1,3,4,5,6,8-hexamethyl-9-phenyl-9H-xanthen-2-yl) benzoate);phenyl acetate;phenyl benzoate?
The canonical SMILES for bis((7-acetyloxy-1,3,4,5,6,8-hexamethyl-9-phenyl-9H-xanthen-2-yl) benzoate);phenyl acetate;phenyl benzoate is CC(=O)Oc1c(C)c(C)c2c(c1C)C(c1ccccc1)c1c(C)c(OC(=O)c3ccccc3)c(C)c(C)c1O2.CC(=O)Oc1c(C)c(C)c2c(c1C)C(c1ccccc1)c1c(C)c(OC(=O)c3ccccc3)c(C)c(C)c1O2.CC(=O)Oc1ccccc1.O=C(Oc1ccccc1)c1ccccc1.
What is the InChIKey of bis((7-acetyloxy-1,3,4,5,6,8-hexamethyl-9-phenyl-9H-xanthen-2-yl) benzoate);phenyl acetate;phenyl benzoate?
The InChIKey is AHJNTVQLYUPHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C34H32O5.C13H10O2.C8H8O2/c2*1-18-20(3)32-27(22(5)30(18)37-24(7)35)29(25-14-10-8-11-15-25)28-23(6)31(19(2)21(4)33(28)38-32)39-34(36)26-16-12-9-13-17-26;14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12;1-7(9)10-8-5-3-2-4-6-8/h2*8-17,29H,1-7H3;1-10H;2-6H,1H3.
What are the key properties of bis((7-acetyloxy-1,3,4,5,6,8-hexamethyl-9-phenyl-9H-xanthen-2-yl) benzoate);phenyl acetate;phenyl benzoate?
bis((7-acetyloxy-1,3,4,5,6,8-hexamethyl-9-phenyl-9H-xanthen-2-yl) benzoate);phenyl acetate;phenyl benzoate has a molecular weight of 1375.62 g/mol, XLogP of 20.45, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis((7-acetyloxy-1,3,4,5,6,8-hexamethyl-9-phenyl-9H-xanthen-2-yl) benzoate);phenyl acetate;phenyl benzoate is sourced from PubChem (CID 157115743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).