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

C24H42O6 — CID 6732866

IUPACbis[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,3-dihydroxybutanedioate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)C(O)C(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-NDFQQGLOSA-N
MW426.59 g/mol
LogP3.72
Rot. Bonds7

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

bis[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,3-dihydroxybutanedioate (PubChem CID 6732866) has the molecular formula C24H42O6 and a molecular weight of 426.59 g/mol. Its IUPAC name is bis[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,3-dihydroxybutanedioate.

Molecular Properties

Compound Namebis[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,3-dihydroxybutanedioate
PubChem CID6732866
Molecular FormulaC24H42O6
Molecular Weight426.59 g/mol
Exact Mass426.30
IUPAC Namebis[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,3-dihydroxybutanedioate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)C(O)C(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-NDFQQGLOSA-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

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Frequently Asked Questions

What is the IUPAC name of bis[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,3-dihydroxybutanedioate?
The IUPAC name of bis[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,3-dihydroxybutanedioate (CID 6732866) is bis[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,3-dihydroxybutanedioate.
What is the SMILES notation for bis[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,3-dihydroxybutanedioate?
The canonical SMILES for bis[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,3-dihydroxybutanedioate is CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)C(O)C(O)C(=O)O[C@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of bis[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,3-dihydroxybutanedioate?
The InChIKey is HSENALUPARAQJF-NDFQQGLOSA-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 bis[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,3-dihydroxybutanedioate?
bis[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 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 bis[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,3-dihydroxybutanedioate is sourced from PubChem (CID 6732866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).