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

C36H62S8 — CID 11228000

IUPAC2-[(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
SMILESC=CCCC[C@H](C)CC1([C@H](C)CC2([C@H](C)CC3(CCC4(C=C(C)C)SCCCS4)SCCCS3)SCCCS2)SCCCS1
InChIInChI=1S/C36H62S8/c1-7-8-9-14-30(4)26-35(41-21-12-22-42-35)32(6)28-36(43-23-13-24-44-36)31(5)27-34(39-19-11-20-40-34)16-15-33(25-29(2)3)37-17-10-18-38-33/h7,25,30-32H,1,8-24,26-28H2,2-6H3/t30-,31+,32+/m0/s1
InChIKeyZCLKJKOHRMEWFL-DCMFLLSESA-N
MW751.43 g/mol
LogP13.43
Rot. Bonds16

About 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

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 (PubChem CID 11228000) has the molecular formula C36H62S8 and a molecular weight of 751.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID11228000
Molecular FormulaC36H62S8
Molecular Weight751.43 g/mol
Exact Mass750.26
IUPAC Name2-[(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
SMILESC=CCCC[C@H](C)CC1([C@H](C)CC2([C@H](C)CC3(CCC4(C=C(C)C)SCCCS4)SCCCS3)SCCCS2)SCCCS1
InChIInChI=1S/C36H62S8/c1-7-8-9-14-30(4)26-35(41-21-12-22-42-35)32(6)28-36(43-23-13-24-44-36)31(5)27-34(39-19-11-20-40-34)16-15-33(25-29(2)3)37-17-10-18-38-33/h7,25,30-32H,1,8-24,26-28H2,2-6H3/t30-,31+,32+/m0/s1
InChIKeyZCLKJKOHRMEWFL-DCMFLLSESA-N
XLogP13.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.43
LogP ≤ 513.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

2-hex-5-enyl-2-[2-(2-hex-5-enyl-1,3-dithian-2-yl)ethyl]-1,3-dithiane
CID 72737617
2,2-bis(pent-4-enyl)-1,3-dithiane
CID 132538518
(5S)-6-hydroxy-5-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]hexan-3-one
CID 101445752
2-[(1E)-2-methylbuta-1,3-dienyl]-2-(2-methylpropyl)-1,3-dithiane
CID 10966714
2-[3-(2-pent-4-enyl-1,3-dithian-2-yl)propyl]-1,3-dioxolane
CID 23254597
2-(2-methylpentyl)-2-(4-methylpentyl)-1,3-dithiolane
CID 131996531
but-3-enyl-methyl-[2-(2-methylpropyl)-1,3-dithian-2-yl]silane
CID 123522532
2-benzyl-2-but-3-enyl-1,3-dithiane
CID 10858362
4-[2-(4-hydroxybutyl)-1,3-dithian-2-yl]butan-2-ol
CID 593950
6,8,8-trimethylnon-1-ene
CID 55273877
13-methylhexadec-1-ene
CID 71373615
(9R,12R,15R)-2,9,12,15-tetramethylicosa-2,19-diene-4,7,10,13-tetrone
CID 162926751

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCCC[C@H](C)CC1([C@H](C)CC2([C@H](C)CC3(CCC4(C=C(C)C)SCCCS4)SCCCS3)SCCCS2)SCCCS1.
What is the InChIKey of 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?
The InChIKey is ZCLKJKOHRMEWFL-DCMFLLSESA-N. The full InChI is InChI=1S/C36H62S8/c1-7-8-9-14-30(4)26-35(41-21-12-22-42-35)32(6)28-36(43-23-13-24-44-36)31(5)27-34(39-19-11-20-40-34)16-15-33(25-29(2)3)37-17-10-18-38-33/h7,25,30-32H,1,8-24,26-28H2,2-6H3/t30-,31+,32+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 751.43 g/mol, XLogP of 13.43, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11228000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).