bis[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (2S)-2-hydroxybutanedioate

C28H46O9 — CID 139246704

IUPACbis[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (2S)-2-hydroxybutanedioate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)C[C@H](O)C(=O)OCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C28H46O9/c1-16(2)20-9-7-18(5)11-23(20)36-26(31)14-34-25(30)13-22(29)28(33)35-15-27(32)37-24-12-19(6)8-10-21(24)17(3)4/h16-24,29H,7-15H2,1-6H3/t18-,19-,20+,21+,22+,23-,24-/m1/s1
InChIKeyHIGCLTRMFTZZLH-USVXRKKKSA-N
MW526.67 g/mol
LogP3.83
Rot. Bonds11

About bis[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (2S)-2-hydroxybutanedioate

bis[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (2S)-2-hydroxybutanedioate (PubChem CID 139246704) has the molecular formula C28H46O9 and a molecular weight of 526.67 g/mol. Its IUPAC name is bis[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (2S)-2-hydroxybutanedioate.

Molecular Properties

Compound Namebis[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (2S)-2-hydroxybutanedioate
PubChem CID139246704
Molecular FormulaC28H46O9
Molecular Weight526.67 g/mol
Exact Mass526.31
IUPAC Namebis[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (2S)-2-hydroxybutanedioate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)C[C@H](O)C(=O)OCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C28H46O9/c1-16(2)20-9-7-18(5)11-23(20)36-26(31)14-34-25(30)13-22(29)28(33)35-15-27(32)37-24-12-19(6)8-10-21(24)17(3)4/h16-24,29H,7-15H2,1-6H3/t18-,19-,20+,21+,22+,23-,24-/m1/s1
InChIKeyHIGCLTRMFTZZLH-USVXRKKKSA-N
XLogP3.83
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.67
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (2S)-2-hydroxybutanedioate?
The IUPAC name of bis[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (2S)-2-hydroxybutanedioate (CID 139246704) is bis[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (2S)-2-hydroxybutanedioate.
What is the SMILES notation for bis[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (2S)-2-hydroxybutanedioate?
The canonical SMILES for bis[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (2S)-2-hydroxybutanedioate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)C[C@H](O)C(=O)OCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of bis[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (2S)-2-hydroxybutanedioate?
The InChIKey is HIGCLTRMFTZZLH-USVXRKKKSA-N. The full InChI is InChI=1S/C28H46O9/c1-16(2)20-9-7-18(5)11-23(20)36-26(31)14-34-25(30)13-22(29)28(33)35-15-27(32)37-24-12-19(6)8-10-21(24)17(3)4/h16-24,29H,7-15H2,1-6H3/t18-,19-,20+,21+,22+,23-,24-/m1/s1.
What are the key properties of bis[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (2S)-2-hydroxybutanedioate?
bis[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (2S)-2-hydroxybutanedioate has a molecular weight of 526.67 g/mol, XLogP of 3.83, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (2S)-2-hydroxybutanedioate is sourced from PubChem (CID 139246704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).