trans-bis(2-hydroxyethyl) (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate

C14H24O6 — CID 155059333

IUPACtrans-bis(2-hydroxyethyl) (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
SMILESCC1(C)[C@H](C(=O)OCCO)CC[C@]1(C)C(=O)OCCO
InChIInChI=1S/C14H24O6/c1-13(2)10(11(17)19-8-6-15)4-5-14(13,3)12(18)20-9-7-16/h10,15-16H,4-9H2,1-3H3/t10-,14+/m0/s1
InChIKeyTXTHPRMIFMBETP-IINYFYTJSA-N
MW288.34 g/mol
LogP0.50
Rot. Bonds6

About trans-bis(2-hydroxyethyl) (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate

trans-bis(2-hydroxyethyl) (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate (PubChem CID 155059333) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is trans-bis(2-hydroxyethyl) (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate.

Molecular Properties

Compound Nametrans-bis(2-hydroxyethyl) (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
PubChem CID155059333
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Nametrans-bis(2-hydroxyethyl) (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
SMILESCC1(C)[C@H](C(=O)OCCO)CC[C@]1(C)C(=O)OCCO
InChIInChI=1S/C14H24O6/c1-13(2)10(11(17)19-8-6-15)4-5-14(13,3)12(18)20-9-7-16/h10,15-16H,4-9H2,1-3H3/t10-,14+/m0/s1
InChIKeyTXTHPRMIFMBETP-IINYFYTJSA-N
XLogP0.50
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-bis(2-hydroxyethyl) (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate?
The IUPAC name of trans-bis(2-hydroxyethyl) (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate (CID 155059333) is trans-bis(2-hydroxyethyl) (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate.
What is the SMILES notation for trans-bis(2-hydroxyethyl) (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate?
The canonical SMILES for trans-bis(2-hydroxyethyl) (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate is CC1(C)[C@H](C(=O)OCCO)CC[C@]1(C)C(=O)OCCO.
What is the InChIKey of trans-bis(2-hydroxyethyl) (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate?
The InChIKey is TXTHPRMIFMBETP-IINYFYTJSA-N. The full InChI is InChI=1S/C14H24O6/c1-13(2)10(11(17)19-8-6-15)4-5-14(13,3)12(18)20-9-7-16/h10,15-16H,4-9H2,1-3H3/t10-,14+/m0/s1.
What are the key properties of trans-bis(2-hydroxyethyl) (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate?
trans-bis(2-hydroxyethyl) (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate has a molecular weight of 288.34 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-bis(2-hydroxyethyl) (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate is sourced from PubChem (CID 155059333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).