[5-[9-[3-(acetyloxymethyl)-4-hydroxy-5-methylphenyl]fluoren-9-yl]-2-hydroxy-3-methylphenyl]methyl acetate

C33H30O6 — CID 122578306

IUPAC[5-[9-[3-(acetyloxymethyl)-4-hydroxy-5-methylphenyl]fluoren-9-yl]-2-hydroxy-3-methylphenyl]methyl acetate
SMILESCC(=O)OCc1cc(C2(c3cc(C)c(O)c(COC(C)=O)c3)c3ccccc3-c3ccccc32)cc(C)c1O
InChIInChI=1S/C33H30O6/c1-19-13-25(15-23(31(19)36)17-38-21(3)34)33(26-14-20(2)32(37)24(16-26)18-39-22(4)35)29-11-7-5-9-27(29)28-10-6-8-12-30(28)33/h5-16,36-37H,17-18H2,1-4H3
InChIKeyRJBJZIOUBOHXBV-UHFFFAOYSA-N
MW522.60 g/mol
LogP6.20
Rot. Bonds6

About [5-[9-[3-(acetyloxymethyl)-4-hydroxy-5-methylphenyl]fluoren-9-yl]-2-hydroxy-3-methylphenyl]methyl acetate

[5-[9-[3-(acetyloxymethyl)-4-hydroxy-5-methylphenyl]fluoren-9-yl]-2-hydroxy-3-methylphenyl]methyl acetate (PubChem CID 122578306) has the molecular formula C33H30O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is [5-[9-[3-(acetyloxymethyl)-4-hydroxy-5-methylphenyl]fluoren-9-yl]-2-hydroxy-3-methylphenyl]methyl acetate.

Molecular Properties

Compound Name[5-[9-[3-(acetyloxymethyl)-4-hydroxy-5-methylphenyl]fluoren-9-yl]-2-hydroxy-3-methylphenyl]methyl acetate
PubChem CID122578306
Molecular FormulaC33H30O6
Molecular Weight522.60 g/mol
Exact Mass522.20
IUPAC Name[5-[9-[3-(acetyloxymethyl)-4-hydroxy-5-methylphenyl]fluoren-9-yl]-2-hydroxy-3-methylphenyl]methyl acetate
SMILESCC(=O)OCc1cc(C2(c3cc(C)c(O)c(COC(C)=O)c3)c3ccccc3-c3ccccc32)cc(C)c1O
InChIInChI=1S/C33H30O6/c1-19-13-25(15-23(31(19)36)17-38-21(3)34)33(26-14-20(2)32(37)24(16-26)18-39-22(4)35)29-11-7-5-9-27(29)28-10-6-8-12-30(28)33/h5-16,36-37H,17-18H2,1-4H3
InChIKeyRJBJZIOUBOHXBV-UHFFFAOYSA-N
XLogP6.20
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[4-[1,1-bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]ethyl]phenyl]propan-2-yl]-2,6-bis(methoxymethyl)phenol;4-tert-butyl-2,6-bis(methoxymethyl)phenol;4-[9-[4-hydroxy-3-(methoxymethyl)-5-methylphenyl]fluoren-9-yl]-2-(methoxymethyl)-6-methylphenol
CID 162243224
ethane;(2-methylphenyl)methyl acetate
CID 143177732
9,9-bis(4-iodo-3,5-dimethylphenyl)fluorene
CID 170621532
2-(ethoxymethyl)-4-[9-[3-(ethoxymethyl)-4-hydroxy-5-methylphenyl]-4-[2-[[5-[9-[3-(ethoxymethyl)-4-hydroxy-5-propan-2-ylphenyl]fluoren-9-yl]-2-hydroxy-3-propan-2-ylphenyl]methoxy]ethyl]fluoren-9-yl]-6-methylphenol
CID 135253892
diphenyl carbonate;4-[9-(4-hydroxy-3-methylphenyl)fluoren-9-yl]-2-methylphenol;[4-[9-[4-[[4-[9-(4-hydroxy-3-methylphenyl)fluoren-9-yl]-2-methylphenoxy]carbonyloxymethyl]-3-methylphenyl]fluoren-9-yl]-2-methylphenyl] phenyl carbonate;[4-[9-(4-hydroxy-3-methylphenyl)fluoren-9-yl]-2-methylphenyl] [4-[9-(4-hydroxy-3-methylphenyl)fluoren-9-yl]-2-methylphenyl]methyl carbonate;[4-[9-(4-hydroxy-3-methylphenyl)fluoren-9-yl]-2-methylphenyl] phenyl carbonate;[2-methyl-4-[9-[3-methyl-4-[[2-methyl-4-[9-(3-methyl-4-phenoxycarbonyloxyphenyl)fluoren-9-yl]phenoxy]carbonyloxymethyl]phenyl]fluoren-9-yl]phenyl] phenyl carbonate;[2-methyl-4-[9-(3-methyl-4-phenoxycarbonyloxyphenyl)fluoren-9-yl]phenyl] phenyl carbonate;phenol
CID 158180786
1-[4-[9-[4-(2-oxopropyl)phenyl]fluoren-9-yl]phenyl]propan-2-one
CID 159769253
4-[9-(4-hydroxy-3-prop-2-enylphenyl)fluoren-9-yl]-2-methylphenol
CID 69497823
[4-[9-(4-methoxy-3,5-dimethylphenyl)fluoren-9-yl]-2,6-dimethylphenyl] 4-acetylbenzoate
CID 58943091
9-(4-amino-3-methylphenyl)-9-(4-hydroxy-3-methylphenyl)fluoren-2-ol
CID 144931267
(2-hydroxy-3-methyl-4-phenylphenyl)methyl acetate
CID 16751644
(2,4-dihydroxyphenyl)methyl acetate
CID 102447193
[2-hydroxy-3-[2-[4-[9-[4-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]-3,5-dimethylphenyl]fluoren-9-yl]-2,6-dimethylphenoxy]ethoxy]propyl] 2-methylprop-2-enoate
CID 156762586

Frequently Asked Questions

What is the IUPAC name of [5-[9-[3-(acetyloxymethyl)-4-hydroxy-5-methylphenyl]fluoren-9-yl]-2-hydroxy-3-methylphenyl]methyl acetate?
The IUPAC name of [5-[9-[3-(acetyloxymethyl)-4-hydroxy-5-methylphenyl]fluoren-9-yl]-2-hydroxy-3-methylphenyl]methyl acetate (CID 122578306) is [5-[9-[3-(acetyloxymethyl)-4-hydroxy-5-methylphenyl]fluoren-9-yl]-2-hydroxy-3-methylphenyl]methyl acetate.
What is the SMILES notation for [5-[9-[3-(acetyloxymethyl)-4-hydroxy-5-methylphenyl]fluoren-9-yl]-2-hydroxy-3-methylphenyl]methyl acetate?
The canonical SMILES for [5-[9-[3-(acetyloxymethyl)-4-hydroxy-5-methylphenyl]fluoren-9-yl]-2-hydroxy-3-methylphenyl]methyl acetate is CC(=O)OCc1cc(C2(c3cc(C)c(O)c(COC(C)=O)c3)c3ccccc3-c3ccccc32)cc(C)c1O.
What is the InChIKey of [5-[9-[3-(acetyloxymethyl)-4-hydroxy-5-methylphenyl]fluoren-9-yl]-2-hydroxy-3-methylphenyl]methyl acetate?
The InChIKey is RJBJZIOUBOHXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30O6/c1-19-13-25(15-23(31(19)36)17-38-21(3)34)33(26-14-20(2)32(37)24(16-26)18-39-22(4)35)29-11-7-5-9-27(29)28-10-6-8-12-30(28)33/h5-16,36-37H,17-18H2,1-4H3.
What are the key properties of [5-[9-[3-(acetyloxymethyl)-4-hydroxy-5-methylphenyl]fluoren-9-yl]-2-hydroxy-3-methylphenyl]methyl acetate?
[5-[9-[3-(acetyloxymethyl)-4-hydroxy-5-methylphenyl]fluoren-9-yl]-2-hydroxy-3-methylphenyl]methyl acetate has a molecular weight of 522.60 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[9-[3-(acetyloxymethyl)-4-hydroxy-5-methylphenyl]fluoren-9-yl]-2-hydroxy-3-methylphenyl]methyl acetate is sourced from PubChem (CID 122578306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).