ethyl 2-[(2R,3R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]-2-oxoacetate

C18H28O6 — CID 15444778

IUPACethyl 2-[(2R,3R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)[C@@H]1CC(=O)O[C@H]1O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C18H28O6/c1-5-22-17(21)16(20)13-9-15(19)24-18(13)23-14-8-11(4)6-7-12(14)10(2)3/h10-14,18H,5-9H2,1-4H3/t11-,12+,13+,14-,18-/m1/s1
InChIKeyUKEANQWYZFRTND-KYUUUGALSA-N
MW340.42 g/mol
LogP2.49
Rot. Bonds6

About ethyl 2-[(2R,3R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]-2-oxoacetate

ethyl 2-[(2R,3R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]-2-oxoacetate (PubChem CID 15444778) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is ethyl 2-[(2R,3R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(2R,3R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]-2-oxoacetate
PubChem CID15444778
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Nameethyl 2-[(2R,3R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)[C@@H]1CC(=O)O[C@H]1O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C18H28O6/c1-5-22-17(21)16(20)13-9-15(19)24-18(13)23-14-8-11(4)6-7-12(14)10(2)3/h10-14,18H,5-9H2,1-4H3/t11-,12+,13+,14-,18-/m1/s1
InChIKeyUKEANQWYZFRTND-KYUUUGALSA-N
XLogP2.49
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2Z)-2-cyclopentyloxyimino-2-[(2R,3S)-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]acetate
CID 10502411
ethyl (2S)-2-cyano-2-[(2R,3S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]acetate
CID 102090816
(4R,5R)-4-butoxy-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one
CID 15444780
ethyl (3aR,4R,6aS)-2-methyl-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxo-4,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate
CID 11024955
1-O-ethyl 5-O-(5-methyl-2-propan-2-ylcyclohexyl) 2,4-diacetyl-3-methylpentanedioate
CID 2750823
ethyl 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyimino-3-oxobutanoate
CID 57251296
ethyl (2Z)-2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyimino-3-oxobutanoate
CID 154041574
(4S,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[(2S)-1-prop-2-enylpyrrolidin-2-yl]oxolan-2-one
CID 10784009
(4R,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[(4-methyl-1,3-thiazol-2-yl)amino]oxolan-2-one
CID 139059526
(1S,2R,4R)-4-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-propan-2-ylcyclohexane
CID 142760387
ethyl (E)-4-(5-methyl-2-propan-2-ylcyclohexyl)oxybut-2-enoate
CID 80545661
2-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-O-pentyl oxalate
CID 6421326

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,3R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[(2R,3R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]-2-oxoacetate (CID 15444778) is ethyl 2-[(2R,3R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(2R,3R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(2R,3R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]-2-oxoacetate is CCOC(=O)C(=O)[C@@H]1CC(=O)O[C@H]1O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of ethyl 2-[(2R,3R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]-2-oxoacetate?
The InChIKey is UKEANQWYZFRTND-KYUUUGALSA-N. The full InChI is InChI=1S/C18H28O6/c1-5-22-17(21)16(20)13-9-15(19)24-18(13)23-14-8-11(4)6-7-12(14)10(2)3/h10-14,18H,5-9H2,1-4H3/t11-,12+,13+,14-,18-/m1/s1.
What are the key properties of ethyl 2-[(2R,3R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]-2-oxoacetate?
ethyl 2-[(2R,3R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]-2-oxoacetate has a molecular weight of 340.42 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,3R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]-2-oxoacetate is sourced from PubChem (CID 15444778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).