(5S)-6-hydroxy-5-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]hexan-3-one

C15H26O2S2 — CID 101445752

IUPAC(5S)-6-hydroxy-5-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]hexan-3-one
SMILESCC(C)=CC1(CCC(=O)C[C@H](C)CO)SCCCS1
InChIInChI=1S/C15H26O2S2/c1-12(2)10-15(18-7-4-8-19-15)6-5-14(17)9-13(3)11-16/h10,13,16H,4-9,11H2,1-3H3/t13-/m0/s1
InChIKeyGUFVXEZHAUDSGK-ZDUSSCGKSA-N
MW302.50 g/mol
LogP3.89
Rot. Bonds7

About (5S)-6-hydroxy-5-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]hexan-3-one

(5S)-6-hydroxy-5-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]hexan-3-one (PubChem CID 101445752) has the molecular formula C15H26O2S2 and a molecular weight of 302.50 g/mol. Its IUPAC name is (5S)-6-hydroxy-5-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]hexan-3-one.

Molecular Properties

Compound Name(5S)-6-hydroxy-5-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]hexan-3-one
PubChem CID101445752
Molecular FormulaC15H26O2S2
Molecular Weight302.50 g/mol
Exact Mass302.14
IUPAC Name(5S)-6-hydroxy-5-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]hexan-3-one
SMILESCC(C)=CC1(CCC(=O)C[C@H](C)CO)SCCCS1
InChIInChI=1S/C15H26O2S2/c1-12(2)10-15(18-7-4-8-19-15)6-5-14(17)9-13(3)11-16/h10,13,16H,4-9,11H2,1-3H3/t13-/m0/s1
InChIKeyGUFVXEZHAUDSGK-ZDUSSCGKSA-N
XLogP3.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.50
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-2-[2-[(2S)-2-methylhept-6-enyl]-1,3-dithian-2-yl]propyl]-2-[(2R)-1-[2-[2-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]ethyl]-1,3-dithian-2-yl]propan-2-yl]-1,3-dithiane
CID 11228000
1-hydroxy-2,6-dimethylheptan-4-one
CID 157270370
2-[(1E)-2-methylbuta-1,3-dienyl]-2-(2-methylpropyl)-1,3-dithiane
CID 10966714
(E,2R)-2,4-dimethylhex-4-en-1-ol
CID 10103193
3-(2-methyl-1,3-dithian-2-yl)propanoic acid
CID 15751233
2,2-dimethyl-1,3-dithiane;2-methylpropane
CID 144926303
sodium (3S)-4-hydroxy-3-methylbutanoate
CID 174528120
ethane;4-hydroxy-3-methylbutanamide
CID 170602711
8,12-dimethyltridec-11-ene-3,6-dione
CID 138968115
5,8-dimethyl-1-trimethylsilylnon-7-en-3-one
CID 100921795
(E)-5-[2-(3-hydroxypropyl)-1,3-dithian-2-yl]pent-3-en-2-one
CID 121002170
8,8,8-trifluoro-1-methoxy-2-methyloctan-4-one
CID 105123384

Frequently Asked Questions

What is the IUPAC name of (5S)-6-hydroxy-5-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]hexan-3-one?
The IUPAC name of (5S)-6-hydroxy-5-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]hexan-3-one (CID 101445752) is (5S)-6-hydroxy-5-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]hexan-3-one.
What is the SMILES notation for (5S)-6-hydroxy-5-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]hexan-3-one?
The canonical SMILES for (5S)-6-hydroxy-5-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]hexan-3-one is CC(C)=CC1(CCC(=O)C[C@H](C)CO)SCCCS1.
What is the InChIKey of (5S)-6-hydroxy-5-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]hexan-3-one?
The InChIKey is GUFVXEZHAUDSGK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H26O2S2/c1-12(2)10-15(18-7-4-8-19-15)6-5-14(17)9-13(3)11-16/h10,13,16H,4-9,11H2,1-3H3/t13-/m0/s1.
What are the key properties of (5S)-6-hydroxy-5-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]hexan-3-one?
(5S)-6-hydroxy-5-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]hexan-3-one has a molecular weight of 302.50 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-hydroxy-5-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]hexan-3-one is sourced from PubChem (CID 101445752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).