1-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2,3-dihydroxybutanedioate

C24H42O6 — CID 11887456

IUPAC1-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2,3-dihydroxybutanedioate
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H](O)[C@@H](O)C(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C24H42O6/c1-13(2)17-9-7-15(5)11-19(17)29-23(27)21(25)22(26)24(28)30-20-12-16(6)8-10-18(20)14(3)4/h13-22,25-26H,7-12H2,1-6H3/t15-,16+,17-,18-,19-,20-,21+,22-/m1/s1
InChIKeyHSENALUPARAQJF-CIDBBFQTSA-N
MW426.59 g/mol
LogP3.72
Rot. Bonds7

About 1-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2,3-dihydroxybutanedioate

1-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2,3-dihydroxybutanedioate (PubChem CID 11887456) has the molecular formula C24H42O6 and a molecular weight of 426.59 g/mol. Its IUPAC name is 1-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2,3-dihydroxybutanedioate.

Molecular Properties

Compound Name1-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2,3-dihydroxybutanedioate
PubChem CID11887456
Molecular FormulaC24H42O6
Molecular Weight426.59 g/mol
Exact Mass426.30
IUPAC Name1-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2,3-dihydroxybutanedioate
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H](O)[C@@H](O)C(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C24H42O6/c1-13(2)17-9-7-15(5)11-19(17)29-23(27)21(25)22(26)24(28)30-20-12-16(6)8-10-18(20)14(3)4/h13-22,25-26H,7-12H2,1-6H3/t15-,16+,17-,18-,19-,20-,21+,22-/m1/s1
InChIKeyHSENALUPARAQJF-CIDBBFQTSA-N
XLogP3.72
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2,3-dihydroxybutanedioate with MolForge

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Launch Full Analysis

Related Compounds

[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-hydroxypropanoate
CID 42531163
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate
CID 51407482
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
CID 101364051
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995
(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate
CID 69102775
(5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-3-oxobutanoate
CID 156702086
1-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxy-3-oxobutanedioate
CID 123712529
[(2R)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate;[(2R)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-oxopropan-2-yl] (2R)-2-hydroxypropanoate;[(2S)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate;[(2S)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-oxopropan-2-yl] (2R)-2-hydroxypropanoate
CID 158093216
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
(5-methyl-2-propan-2-ylcyclohexyl) (2S)-2-(dimethylamino)propanoate
CID 126504136
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-oxoacetate;hydrate
CID 22831495

Frequently Asked Questions

What is the IUPAC name of 1-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2,3-dihydroxybutanedioate?
The IUPAC name of 1-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2,3-dihydroxybutanedioate (CID 11887456) is 1-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2,3-dihydroxybutanedioate.
What is the SMILES notation for 1-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2,3-dihydroxybutanedioate?
The canonical SMILES for 1-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2,3-dihydroxybutanedioate is CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H](O)[C@@H](O)C(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C.
What is the InChIKey of 1-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2,3-dihydroxybutanedioate?
The InChIKey is HSENALUPARAQJF-CIDBBFQTSA-N. The full InChI is InChI=1S/C24H42O6/c1-13(2)17-9-7-15(5)11-19(17)29-23(27)21(25)22(26)24(28)30-20-12-16(6)8-10-18(20)14(3)4/h13-22,25-26H,7-12H2,1-6H3/t15-,16+,17-,18-,19-,20-,21+,22-/m1/s1.
What are the key properties of 1-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2,3-dihydroxybutanedioate?
1-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2,3-dihydroxybutanedioate has a molecular weight of 426.59 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2,3-dihydroxybutanedioate is sourced from PubChem (CID 11887456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).