[(3S,4R,5S,6R,7R)-5,7-dihydroxy-4,6,8,8-tetramethylnonan-3-yl] propanoate

C16H32O4 — CID 101070471

IUPAC[(3S,4R,5S,6R,7R)-5,7-dihydroxy-4,6,8,8-tetramethylnonan-3-yl] propanoate
SMILESCCC(=O)O[C@@H](CC)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C(C)(C)C
InChIInChI=1S/C16H32O4/c1-8-12(20-13(17)9-2)10(3)14(18)11(4)15(19)16(5,6)7/h10-12,14-15,18-19H,8-9H2,1-7H3/t10-,11+,12-,14+,15+/m0/s1
InChIKeyAZZUVLRBPIQFBE-SZWZKDINSA-N
MW288.43 g/mol
LogP2.76
Rot. Bonds7

About [(3S,4R,5S,6R,7R)-5,7-dihydroxy-4,6,8,8-tetramethylnonan-3-yl] propanoate

[(3S,4R,5S,6R,7R)-5,7-dihydroxy-4,6,8,8-tetramethylnonan-3-yl] propanoate (PubChem CID 101070471) has the molecular formula C16H32O4 and a molecular weight of 288.43 g/mol. Its IUPAC name is [(3S,4R,5S,6R,7R)-5,7-dihydroxy-4,6,8,8-tetramethylnonan-3-yl] propanoate.

Molecular Properties

Compound Name[(3S,4R,5S,6R,7R)-5,7-dihydroxy-4,6,8,8-tetramethylnonan-3-yl] propanoate
PubChem CID101070471
Molecular FormulaC16H32O4
Molecular Weight288.43 g/mol
Exact Mass288.23
IUPAC Name[(3S,4R,5S,6R,7R)-5,7-dihydroxy-4,6,8,8-tetramethylnonan-3-yl] propanoate
SMILESCCC(=O)O[C@@H](CC)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C(C)(C)C
InChIInChI=1S/C16H32O4/c1-8-12(20-13(17)9-2)10(3)14(18)11(4)15(19)16(5,6)7/h10-12,14-15,18-19H,8-9H2,1-7H3/t10-,11+,12-,14+,15+/m0/s1
InChIKeyAZZUVLRBPIQFBE-SZWZKDINSA-N
XLogP2.76
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3S,4R,5S,6R,7R)-5,7-dihydroxy-4,6,8,8-tetramethylnonan-3-yl] propanoate 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 [(3S,4R,5S,6R,7R)-5,7-dihydroxy-4,6,8,8-tetramethylnonan-3-yl] propanoate?
The IUPAC name of [(3S,4R,5S,6R,7R)-5,7-dihydroxy-4,6,8,8-tetramethylnonan-3-yl] propanoate (CID 101070471) is [(3S,4R,5S,6R,7R)-5,7-dihydroxy-4,6,8,8-tetramethylnonan-3-yl] propanoate.
What is the SMILES notation for [(3S,4R,5S,6R,7R)-5,7-dihydroxy-4,6,8,8-tetramethylnonan-3-yl] propanoate?
The canonical SMILES for [(3S,4R,5S,6R,7R)-5,7-dihydroxy-4,6,8,8-tetramethylnonan-3-yl] propanoate is CCC(=O)O[C@@H](CC)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C(C)(C)C.
What is the InChIKey of [(3S,4R,5S,6R,7R)-5,7-dihydroxy-4,6,8,8-tetramethylnonan-3-yl] propanoate?
The InChIKey is AZZUVLRBPIQFBE-SZWZKDINSA-N. The full InChI is InChI=1S/C16H32O4/c1-8-12(20-13(17)9-2)10(3)14(18)11(4)15(19)16(5,6)7/h10-12,14-15,18-19H,8-9H2,1-7H3/t10-,11+,12-,14+,15+/m0/s1.
What are the key properties of [(3S,4R,5S,6R,7R)-5,7-dihydroxy-4,6,8,8-tetramethylnonan-3-yl] propanoate?
[(3S,4R,5S,6R,7R)-5,7-dihydroxy-4,6,8,8-tetramethylnonan-3-yl] propanoate has a molecular weight of 288.43 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5S,6R,7R)-5,7-dihydroxy-4,6,8,8-tetramethylnonan-3-yl] propanoate is sourced from PubChem (CID 101070471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).