1-[1,1-bis(2-hydroxy-1H-inden-1-yl)propyl]-1H-inden-2-ol;tris(prop-2-enoic acid)

C39H38O9 — CID 158575585

IUPAC1-[1,1-bis(2-hydroxy-1H-inden-1-yl)propyl]-1H-inden-2-ol;tris(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)O.CCC(C1C(O)=Cc2ccccc21)(C1C(O)=Cc2ccccc21)C1C(O)=Cc2ccccc21
InChIInChI=1S/C30H26O3.3C3H4O2/c1-2-30(27-21-12-6-3-9-18(21)15-24(27)31,28-22-13-7-4-10-19(22)16-25(28)32)29-23-14-8-5-11-20(23)17-26(29)33;3*1-2-3(4)5/h3-17,27-29,31-33H,2H2,1H3;3*2H,1H2,(H,4,5)
InChIKeyHSPPNWGDJLIYPE-UHFFFAOYSA-N
MW650.72 g/mol
LogP8.24
Rot. Bonds7

About 1-[1,1-bis(2-hydroxy-1H-inden-1-yl)propyl]-1H-inden-2-ol;tris(prop-2-enoic acid)

1-[1,1-bis(2-hydroxy-1H-inden-1-yl)propyl]-1H-inden-2-ol;tris(prop-2-enoic acid) (PubChem CID 158575585) has the molecular formula C39H38O9 and a molecular weight of 650.72 g/mol. Its IUPAC name is 1-[1,1-bis(2-hydroxy-1H-inden-1-yl)propyl]-1H-inden-2-ol;tris(prop-2-enoic acid).

Molecular Properties

Compound Name1-[1,1-bis(2-hydroxy-1H-inden-1-yl)propyl]-1H-inden-2-ol;tris(prop-2-enoic acid)
PubChem CID158575585
Molecular FormulaC39H38O9
Molecular Weight650.72 g/mol
Exact Mass650.25
IUPAC Name1-[1,1-bis(2-hydroxy-1H-inden-1-yl)propyl]-1H-inden-2-ol;tris(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)O.CCC(C1C(O)=Cc2ccccc21)(C1C(O)=Cc2ccccc21)C1C(O)=Cc2ccccc21
InChIInChI=1S/C30H26O3.3C3H4O2/c1-2-30(27-21-12-6-3-9-18(21)15-24(27)31,28-22-13-7-4-10-19(22)16-25(28)32)29-23-14-8-5-11-20(23)17-26(29)33;3*1-2-3(4)5/h3-17,27-29,31-33H,2H2,1H3;3*2H,1H2,(H,4,5)
InChIKeyHSPPNWGDJLIYPE-UHFFFAOYSA-N
XLogP8.24
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.72
LogP ≤ 58.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzene;phenol;prop-2-enoic acid
CID 174875932
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CID 151837661
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CID 175543794
phenol;bis(prop-2-enoic acid);hydrofluoride
CID 175753146
2,2-bis(hydroxymethyl)propane-1,3-diol;isocyanic acid;tris(prop-2-enoic acid);toluene
CID 174878058
bis(propane-1,1,1-triol);tris(prop-2-enoic acid)
CID 160840760
prop-2-enoic acid;1,4-xylene
CID 67822281
2,2-dimethylbutane;tris(prop-2-enoic acid)
CID 86744534
1-azulen-1-ylazulene;prop-2-enoic acid
CID 175754625
2-[(2-hydroxyphenyl)methyl]phenol;bis(prop-2-enoic acid)
CID 159187448
3-phenylpentan-3-yl prop-2-enoate
CID 22709184
2-phenyl-1-(2-prop-2-enoxypropan-2-yl)-1H-indene
CID 75236768

Frequently Asked Questions

What is the IUPAC name of 1-[1,1-bis(2-hydroxy-1H-inden-1-yl)propyl]-1H-inden-2-ol;tris(prop-2-enoic acid)?
The IUPAC name of 1-[1,1-bis(2-hydroxy-1H-inden-1-yl)propyl]-1H-inden-2-ol;tris(prop-2-enoic acid) (CID 158575585) is 1-[1,1-bis(2-hydroxy-1H-inden-1-yl)propyl]-1H-inden-2-ol;tris(prop-2-enoic acid).
What is the SMILES notation for 1-[1,1-bis(2-hydroxy-1H-inden-1-yl)propyl]-1H-inden-2-ol;tris(prop-2-enoic acid)?
The canonical SMILES for 1-[1,1-bis(2-hydroxy-1H-inden-1-yl)propyl]-1H-inden-2-ol;tris(prop-2-enoic acid) is C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.CCC(C1C(O)=Cc2ccccc21)(C1C(O)=Cc2ccccc21)C1C(O)=Cc2ccccc21.
What is the InChIKey of 1-[1,1-bis(2-hydroxy-1H-inden-1-yl)propyl]-1H-inden-2-ol;tris(prop-2-enoic acid)?
The InChIKey is HSPPNWGDJLIYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O3.3C3H4O2/c1-2-30(27-21-12-6-3-9-18(21)15-24(27)31,28-22-13-7-4-10-19(22)16-25(28)32)29-23-14-8-5-11-20(23)17-26(29)33;3*1-2-3(4)5/h3-17,27-29,31-33H,2H2,1H3;3*2H,1H2,(H,4,5).
What are the key properties of 1-[1,1-bis(2-hydroxy-1H-inden-1-yl)propyl]-1H-inden-2-ol;tris(prop-2-enoic acid)?
1-[1,1-bis(2-hydroxy-1H-inden-1-yl)propyl]-1H-inden-2-ol;tris(prop-2-enoic acid) has a molecular weight of 650.72 g/mol, XLogP of 8.24, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1-bis(2-hydroxy-1H-inden-1-yl)propyl]-1H-inden-2-ol;tris(prop-2-enoic acid) is sourced from PubChem (CID 158575585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).