bis((6S)-2,6-dimethyloct-2-ene);(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid

C26H50O8 — CID 158174482

IUPACbis((6S)-2,6-dimethyloct-2-ene);(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
SMILESCC[C@H](C)CCC=C(C)C.CC[C@H](C)CCC=C(C)C.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/2C10H20.C6H10O8/c2*1-5-10(4)8-6-7-9(2)3;7-1(3(9)5(11)12)2(8)4(10)6(13)14/h2*7,10H,5-6,8H2,1-4H3;1-4,7-10H,(H,11,12)(H,13,14)/t2*10-;1-,2+,3+,4-/m00./s1
InChIKeyFXVNOHKUFGDTRS-HEAPWDQQSA-N
MW490.68 g/mol
LogP4.16
Rot. Bonds13

About bis((6S)-2,6-dimethyloct-2-ene);(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid

bis((6S)-2,6-dimethyloct-2-ene);(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid (PubChem CID 158174482) has the molecular formula C26H50O8 and a molecular weight of 490.68 g/mol. Its IUPAC name is bis((6S)-2,6-dimethyloct-2-ene);(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid.

Molecular Properties

Compound Namebis((6S)-2,6-dimethyloct-2-ene);(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
PubChem CID158174482
Molecular FormulaC26H50O8
Molecular Weight490.68 g/mol
Exact Mass490.35
IUPAC Namebis((6S)-2,6-dimethyloct-2-ene);(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
SMILESCC[C@H](C)CCC=C(C)C.CC[C@H](C)CCC=C(C)C.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/2C10H20.C6H10O8/c2*1-5-10(4)8-6-7-9(2)3;7-1(3(9)5(11)12)2(8)4(10)6(13)14/h2*7,10H,5-6,8H2,1-4H3;1-4,7-10H,(H,11,12)(H,13,14)/t2*10-;1-,2+,3+,4-/m00./s1
InChIKeyFXVNOHKUFGDTRS-HEAPWDQQSA-N
XLogP4.16
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.68
LogP ≤ 54.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis((6S)-2,6-dimethyloct-2-ene);(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid with MolForge

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

Launch Full Analysis

Related Compounds

2,3-dihydroxy-7-methyloct-6-enoic acid
CID 142634036
2-(1-hydroxyethyl)-6-methylhept-5-enoic acid
CID 54182717
bis(2,6-dimethylhept-5-enyl) 2,3-dihydroxybutanedioate
CID 134992148
5,9-dimethyl-2-propan-2-yldec-8-enoic acid
CID 87889859
2,6-dimethyl-10-(trideuteriomethyl)dodec-2-ene
CID 11252860
3,7-dimethyl-2-propyloct-6-enoic acid
CID 91153556
4,8-dimethylnon-7-en-3-ol
CID 3015366
acetic acid;butanoic acid;3,7-dimethyloct-6-en-1-ol
CID 174503934
6,10-dimethylundec-9-ene-2,3-dione
CID 91218155
N-ethyl-3,7-dimethyloct-6-enamide
CID 91172474
8,12-dimethyltridec-11-ene-3,6-dione
CID 138968115
3,7-dimethyloct-6-enyl 2-hydroxypropanoate
CID 15413263

Frequently Asked Questions

What is the IUPAC name of bis((6S)-2,6-dimethyloct-2-ene);(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid?
The IUPAC name of bis((6S)-2,6-dimethyloct-2-ene);(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid (CID 158174482) is bis((6S)-2,6-dimethyloct-2-ene);(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid.
What is the SMILES notation for bis((6S)-2,6-dimethyloct-2-ene);(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid?
The canonical SMILES for bis((6S)-2,6-dimethyloct-2-ene);(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid is CC[C@H](C)CCC=C(C)C.CC[C@H](C)CCC=C(C)C.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of bis((6S)-2,6-dimethyloct-2-ene);(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid?
The InChIKey is FXVNOHKUFGDTRS-HEAPWDQQSA-N. The full InChI is InChI=1S/2C10H20.C6H10O8/c2*1-5-10(4)8-6-7-9(2)3;7-1(3(9)5(11)12)2(8)4(10)6(13)14/h2*7,10H,5-6,8H2,1-4H3;1-4,7-10H,(H,11,12)(H,13,14)/t2*10-;1-,2+,3+,4-/m00./s1.
What are the key properties of bis((6S)-2,6-dimethyloct-2-ene);(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid?
bis((6S)-2,6-dimethyloct-2-ene);(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid has a molecular weight of 490.68 g/mol, XLogP of 4.16, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((6S)-2,6-dimethyloct-2-ene);(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid is sourced from PubChem (CID 158174482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).