trans-(2S,3R)-2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl]-3-(hydroxymethyl)cyclopentan-1-one

C14H24O4 — CID 59889963

IUPACtrans-(2S,3R)-2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl]-3-(hydroxymethyl)cyclopentan-1-one
SMILESCC1(C)OCC(CCC[C@@H]2C(=O)CC[C@H]2CO)O1
InChIInChI=1S/C14H24O4/c1-14(2)17-9-11(18-14)4-3-5-12-10(8-15)6-7-13(12)16/h10-12,15H,3-9H2,1-2H3/t10-,11?,12-/m0/s1
InChIKeyBADMKNSVMJHFBD-PRWSFJOGSA-N
MW256.34 g/mol
LogP1.90
Rot. Bonds5

About trans-(2S,3R)-2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl]-3-(hydroxymethyl)cyclopentan-1-one

trans-(2S,3R)-2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl]-3-(hydroxymethyl)cyclopentan-1-one (PubChem CID 59889963) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is trans-(2S,3R)-2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl]-3-(hydroxymethyl)cyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2S,3R)-2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl]-3-(hydroxymethyl)cyclopentan-1-one
PubChem CID59889963
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Nametrans-(2S,3R)-2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl]-3-(hydroxymethyl)cyclopentan-1-one
SMILESCC1(C)OCC(CCC[C@@H]2C(=O)CC[C@H]2CO)O1
InChIInChI=1S/C14H24O4/c1-14(2)17-9-11(18-14)4-3-5-12-10(8-15)6-7-13(12)16/h10-12,15H,3-9H2,1-2H3/t10-,11?,12-/m0/s1
InChIKeyBADMKNSVMJHFBD-PRWSFJOGSA-N
XLogP1.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze trans-(2S,3R)-2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl]-3-(hydroxymethyl)cyclopentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(2S,3R)-2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl]-3-(hydroxymethyl)cyclopentan-1-one?
The IUPAC name of trans-(2S,3R)-2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl]-3-(hydroxymethyl)cyclopentan-1-one (CID 59889963) is trans-(2S,3R)-2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl]-3-(hydroxymethyl)cyclopentan-1-one.
What is the SMILES notation for trans-(2S,3R)-2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl]-3-(hydroxymethyl)cyclopentan-1-one?
The canonical SMILES for trans-(2S,3R)-2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl]-3-(hydroxymethyl)cyclopentan-1-one is CC1(C)OCC(CCC[C@@H]2C(=O)CC[C@H]2CO)O1.
What is the InChIKey of trans-(2S,3R)-2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl]-3-(hydroxymethyl)cyclopentan-1-one?
The InChIKey is BADMKNSVMJHFBD-PRWSFJOGSA-N. The full InChI is InChI=1S/C14H24O4/c1-14(2)17-9-11(18-14)4-3-5-12-10(8-15)6-7-13(12)16/h10-12,15H,3-9H2,1-2H3/t10-,11?,12-/m0/s1.
What are the key properties of trans-(2S,3R)-2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl]-3-(hydroxymethyl)cyclopentan-1-one?
trans-(2S,3R)-2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl]-3-(hydroxymethyl)cyclopentan-1-one has a molecular weight of 256.34 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3R)-2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl]-3-(hydroxymethyl)cyclopentan-1-one is sourced from PubChem (CID 59889963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).