[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2-bis(1H-inden-1-yl)propanoate

C26H28O5 — CID 151600853

IUPAC[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2-bis(1H-inden-1-yl)propanoate
SMILESCC(C(=O)OCC(CO)(CO)CO)(C1C=Cc2ccccc21)C1C=Cc2ccccc21
InChIInChI=1S/C26H28O5/c1-25(22-12-10-18-6-2-4-8-20(18)22,23-13-11-19-7-3-5-9-21(19)23)24(30)31-17-26(14-27,15-28)16-29/h2-13,22-23,27-29H,14-17H2,1H3
InChIKeyQKLMXPVKOURUBH-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.12
Rot. Bonds8

About [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2-bis(1H-inden-1-yl)propanoate

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2-bis(1H-inden-1-yl)propanoate (PubChem CID 151600853) has the molecular formula C26H28O5 and a molecular weight of 420.51 g/mol. Its IUPAC name is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2-bis(1H-inden-1-yl)propanoate.

Molecular Properties

Compound Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2-bis(1H-inden-1-yl)propanoate
PubChem CID151600853
Molecular FormulaC26H28O5
Molecular Weight420.51 g/mol
Exact Mass420.19
IUPAC Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2-bis(1H-inden-1-yl)propanoate
SMILESCC(C(=O)OCC(CO)(CO)CO)(C1C=Cc2ccccc21)C1C=Cc2ccccc21
InChIInChI=1S/C26H28O5/c1-25(22-12-10-18-6-2-4-8-20(18)22,23-13-11-19-7-3-5-9-21(19)23)24(30)31-17-26(14-27,15-28)16-29/h2-13,22-23,27-29H,14-17H2,1H3
InChIKeyQKLMXPVKOURUBH-UHFFFAOYSA-N
XLogP3.12
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-3-(1H-inden-1-yl)-4-phenylbutan-2-one
CID 141128786
1-(2-fluoropropan-2-yl)-1H-indene
CID 139709792
1-[tris(1H-inden-1-yl)methyl]-1H-indene
CID 57113891
acetic acid;ethyl 1H-indene-1-carboxylate
CID 174482190
1H-inden-1-yl carbamate
CID 57124867
3,3-bis(1H-inden-1-yl)pentan-1-ol;zirconium;dihydrochloride
CID 173219761
2,2-bis(1H-inden-1-yl)propane-1,3-dithiol
CID 151956943
1-[2-(1H-inden-1-yl)hex-5-yn-2-yl]-1H-indene
CID 59397611
1H-inden-1-yl 2,2,2-trichloroacetate
CID 134849846
1,1-difluoro-2-(1H-indene-1-carbonyloxy)ethanesulfonic acid
CID 121311441
2-butan-2-yl-N,N-di(heptan-4-yl)-1,2-dihydronaphthalene-1-carboxamide
CID 11796655
4-cyclopenta-1,3-dien-1-yl-4-(1H-inden-1-yl)pentan-1-ol
CID 18622744

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2-bis(1H-inden-1-yl)propanoate?
The IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2-bis(1H-inden-1-yl)propanoate (CID 151600853) is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2-bis(1H-inden-1-yl)propanoate.
What is the SMILES notation for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2-bis(1H-inden-1-yl)propanoate?
The canonical SMILES for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2-bis(1H-inden-1-yl)propanoate is CC(C(=O)OCC(CO)(CO)CO)(C1C=Cc2ccccc21)C1C=Cc2ccccc21.
What is the InChIKey of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2-bis(1H-inden-1-yl)propanoate?
The InChIKey is QKLMXPVKOURUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O5/c1-25(22-12-10-18-6-2-4-8-20(18)22,23-13-11-19-7-3-5-9-21(19)23)24(30)31-17-26(14-27,15-28)16-29/h2-13,22-23,27-29H,14-17H2,1H3.
What are the key properties of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2-bis(1H-inden-1-yl)propanoate?
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2-bis(1H-inden-1-yl)propanoate has a molecular weight of 420.51 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2-bis(1H-inden-1-yl)propanoate is sourced from PubChem (CID 151600853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).