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'}

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

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Related Compounds

(3aR,6S,6aS)-2,2-dimethyl-6-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 134938161
2-Isopropyl-5-methylcyclohexyl 2,3-bis(acetyloxy)propanoate
CID 558248
6-Isopropyl-9-methyl-1,4-dioxa-spiro[4.5]decane-2,3-dicarboxylic acid, dimethyl ester
CID 615335
dimethyl (2S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxybutanedioate
CID 9974770
dipropan-2-yl (4R,5R)-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate
CID 14420021
(2R,3R)-2,3-diacetyloxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid
CID 11486234
4-O-ethoxycarbonyl 1-O-(5-methyl-2-propan-2-ylcyclohexyl) butanedioate
CID 20778193
(5-Methyl-2-propan-2-ylcyclohexyl) 2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
CID 23525853
(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 58455265
4-O-ethoxycarbonyl 1-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 59981143
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
CID 60123010
dipropyl (4R,5R)-2-(4,8-dimethylnonyl)-2-methyl-1,3-dioxolane-4,5-dicarboxylate
CID 67373168

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).