[(2R,4S)-4-hydroxy-5-methylhexan-2-yl] 4-(1,3-dithian-2-yl)butanoate

C15H28O3S2 — CID 12013214

IUPAC[(2R,4S)-4-hydroxy-5-methylhexan-2-yl] 4-(1,3-dithian-2-yl)butanoate
SMILESCC(C)[C@@H](O)C[C@@H](C)OC(=O)CCCC1SCCCS1
InChIInChI=1S/C15H28O3S2/c1-11(2)13(16)10-12(3)18-14(17)6-4-7-15-19-8-5-9-20-15/h11-13,15-16H,4-10H2,1-3H3/t12-,13+/m1/s1
InChIKeyLBZAMFGVSUCXHX-OLZOCXBDSA-N
MW320.52 g/mol
LogP3.69
Rot. Bonds8

About [(2R,4S)-4-hydroxy-5-methylhexan-2-yl] 4-(1,3-dithian-2-yl)butanoate

[(2R,4S)-4-hydroxy-5-methylhexan-2-yl] 4-(1,3-dithian-2-yl)butanoate (PubChem CID 12013214) has the molecular formula C15H28O3S2 and a molecular weight of 320.52 g/mol. Its IUPAC name is [(2R,4S)-4-hydroxy-5-methylhexan-2-yl] 4-(1,3-dithian-2-yl)butanoate.

Molecular Properties

Compound Name[(2R,4S)-4-hydroxy-5-methylhexan-2-yl] 4-(1,3-dithian-2-yl)butanoate
PubChem CID12013214
Molecular FormulaC15H28O3S2
Molecular Weight320.52 g/mol
Exact Mass320.15
IUPAC Name[(2R,4S)-4-hydroxy-5-methylhexan-2-yl] 4-(1,3-dithian-2-yl)butanoate
SMILESCC(C)[C@@H](O)C[C@@H](C)OC(=O)CCCC1SCCCS1
InChIInChI=1S/C15H28O3S2/c1-11(2)13(16)10-12(3)18-14(17)6-4-7-15-19-8-5-9-20-15/h11-13,15-16H,4-10H2,1-3H3/t12-,13+/m1/s1
InChIKeyLBZAMFGVSUCXHX-OLZOCXBDSA-N
XLogP3.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.52
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R,4S)-4-hydroxy-5-methylhexan-2-yl] 4-(1,3-dithian-2-yl)butanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[(1R)-1-hydroxy-2-methylpropyl]-1,3-dithiolane-2-carboxylate
CID 12119702
ethyl (2R,3S)-3-hydroxy-2-methylthiane-2-carboxylate
CID 11095730
Methyl 4-hydroxytetrahydro-2H-thiopyran-3-carboxylate
CID 10012449
4(S)-hydroxy-tetrahydro-thiopyran-3(R)-carboxylic acid methyl ester
CID 11105894
Ethyl 2-(2-propan-2-yl-1,3-dithian-2-yl)acetate
CID 53737161
methyl (3S,4R)-4-hydroxythiane-3-carboxylate
CID 59055817
methyl (3S)-4-hydroxythiane-3-carboxylate
CID 59963568
4-(2-Hydroxypropylsulfanyl)-2,4-dimethylpentanoic acid
CID 89025285
Methyl 3-hydroxy-2-(thian-4-yl)butanoate
CID 118175840
Ethyl 5-hydroxythiepane-4-carboxylate
CID 131301883
Propan-2-yl 5-acetylsulfanylthiane-3-carboxylate
CID 139880211
ethyl 2-[(2R)-2-methyl(313C)propyl]-1,3-dithiane-2-carboxylate
CID 10705773

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-hydroxy-5-methylhexan-2-yl] 4-(1,3-dithian-2-yl)butanoate?
The IUPAC name of [(2R,4S)-4-hydroxy-5-methylhexan-2-yl] 4-(1,3-dithian-2-yl)butanoate (CID 12013214) is [(2R,4S)-4-hydroxy-5-methylhexan-2-yl] 4-(1,3-dithian-2-yl)butanoate.
What is the SMILES notation for [(2R,4S)-4-hydroxy-5-methylhexan-2-yl] 4-(1,3-dithian-2-yl)butanoate?
The canonical SMILES for [(2R,4S)-4-hydroxy-5-methylhexan-2-yl] 4-(1,3-dithian-2-yl)butanoate is CC(C)[C@@H](O)C[C@@H](C)OC(=O)CCCC1SCCCS1.
What is the InChIKey of [(2R,4S)-4-hydroxy-5-methylhexan-2-yl] 4-(1,3-dithian-2-yl)butanoate?
The InChIKey is LBZAMFGVSUCXHX-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H28O3S2/c1-11(2)13(16)10-12(3)18-14(17)6-4-7-15-19-8-5-9-20-15/h11-13,15-16H,4-10H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of [(2R,4S)-4-hydroxy-5-methylhexan-2-yl] 4-(1,3-dithian-2-yl)butanoate?
[(2R,4S)-4-hydroxy-5-methylhexan-2-yl] 4-(1,3-dithian-2-yl)butanoate has a molecular weight of 320.52 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-hydroxy-5-methylhexan-2-yl] 4-(1,3-dithian-2-yl)butanoate is sourced from PubChem (CID 12013214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).