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

C24H42O4 — CID 124925356

IUPAC1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)CCC(=O)O[C@H]1C[C@@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C24H42O4/c1-15(2)19-9-7-17(5)13-21(19)27-23(25)11-12-24(26)28-22-14-18(6)8-10-20(22)16(3)4/h15-22H,7-14H2,1-6H3/t17-,18-,19-,20+,21-,22-/m0/s1
InChIKeyYZXZAUAIVAZWFN-BPIQYHPVSA-N
MW394.60 g/mol
LogP5.77
Rot. Bonds7

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

1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate (PubChem CID 124925356) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is 1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate.

Molecular Properties

Compound Name1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
PubChem CID124925356
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Name1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)CCC(=O)O[C@H]1C[C@@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C24H42O4/c1-15(2)19-9-7-17(5)13-21(19)27-23(25)11-12-24(26)28-22-14-18(6)8-10-20(22)16(3)4/h15-22H,7-14H2,1-6H3/t17-,18-,19-,20+,21-,22-/m0/s1
InChIKeyYZXZAUAIVAZWFN-BPIQYHPVSA-N
XLogP5.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoate
CID 18676664
bis(bis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate);pentanedioic acid
CID 175337786
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-hydroxybutanoate
CID 134294532
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-(dimethylamino)-4-oxobutanoate
CID 71049629
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-(dimethylamino)-4-oxobutanoate
CID 86341950
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
4-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid;5-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid
CID 159416480
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate
CID 172731984
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate
CID 39870900
6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxohexanoic acid
CID 59998551
(5-methyl-2-propan-2-ylcyclohexyl) 6-oxoheptanoate
CID 20778190

Frequently Asked Questions

What is the IUPAC name of 1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate?
The IUPAC name of 1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate (CID 124925356) is 1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate.
What is the SMILES notation for 1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate?
The canonical SMILES for 1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate is CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)CCC(=O)O[C@H]1C[C@@H](C)CC[C@H]1C(C)C.
What is the InChIKey of 1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate?
The InChIKey is YZXZAUAIVAZWFN-BPIQYHPVSA-N. The full InChI is InChI=1S/C24H42O4/c1-15(2)19-9-7-17(5)13-21(19)27-23(25)11-12-24(26)28-22-14-18(6)8-10-20(22)16(3)4/h15-22H,7-14H2,1-6H3/t17-,18-,19-,20+,21-,22-/m0/s1.
What are the key properties of 1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate?
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate has a molecular weight of 394.60 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate is sourced from PubChem (CID 124925356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).