dimethyl (2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxybutanedioate

C17H28O7 — CID 10020378

IUPACdimethyl (2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxybutanedioate
SMILESCOC(=O)C[C@@H](OC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C(=O)OC
InChIInChI=1S/C17H28O7/c1-10(2)12-7-6-11(3)8-13(12)23-17(20)24-14(16(19)22-5)9-15(18)21-4/h10-14H,6-9H2,1-5H3/t11-,12+,13-,14-/m1/s1
InChIKeyKOHIJQLEVHSPRS-XJFOESAGSA-N
MW344.40 g/mol
LogP2.71
Rot. Bonds6

About dimethyl (2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxybutanedioate

dimethyl (2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxybutanedioate (PubChem CID 10020378) has the molecular formula C17H28O7 and a molecular weight of 344.40 g/mol. Its IUPAC name is dimethyl (2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxybutanedioate.

Molecular Properties

Compound Namedimethyl (2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxybutanedioate
PubChem CID10020378
Molecular FormulaC17H28O7
Molecular Weight344.40 g/mol
Exact Mass344.18
IUPAC Namedimethyl (2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxybutanedioate
SMILESCOC(=O)C[C@@H](OC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C(=O)OC
InChIInChI=1S/C17H28O7/c1-10(2)12-7-6-11(3)8-13(12)23-17(20)24-14(16(19)22-5)9-15(18)21-4/h10-14H,6-9H2,1-5H3/t11-,12+,13-,14-/m1/s1
InChIKeyKOHIJQLEVHSPRS-XJFOESAGSA-N
XLogP2.71
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 dimethyl (2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxybutanedioate?
The IUPAC name of dimethyl (2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxybutanedioate (CID 10020378) is dimethyl (2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxybutanedioate.
What is the SMILES notation for dimethyl (2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxybutanedioate?
The canonical SMILES for dimethyl (2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxybutanedioate is COC(=O)C[C@@H](OC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C(=O)OC.
What is the InChIKey of dimethyl (2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxybutanedioate?
The InChIKey is KOHIJQLEVHSPRS-XJFOESAGSA-N. The full InChI is InChI=1S/C17H28O7/c1-10(2)12-7-6-11(3)8-13(12)23-17(20)24-14(16(19)22-5)9-15(18)21-4/h10-14H,6-9H2,1-5H3/t11-,12+,13-,14-/m1/s1.
What are the key properties of dimethyl (2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxybutanedioate?
dimethyl (2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxybutanedioate has a molecular weight of 344.40 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxybutanedioate is sourced from PubChem (CID 10020378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).