1-O-ethyl 4-O-methyl (2S)-2-[(2R,4S,6S)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate

C16H26O5 — CID 159159832

IUPAC1-O-ethyl 4-O-methyl (2S)-2-[(2R,4S,6S)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate
SMILESCCOC(=O)[C@@H](CC(=O)OC)[C@H]1C[C@H](C)O[C@@H](C2CC2)C1
InChIInChI=1S/C16H26O5/c1-4-20-16(18)13(9-15(17)19-3)12-7-10(2)21-14(8-12)11-5-6-11/h10-14H,4-9H2,1-3H3/t10-,12-,13-,14+/m0/s1
InChIKeyKKISVZOIAMGMEI-DOERSZECSA-N
MW298.38 g/mol
LogP2.32
Rot. Bonds6

About 1-O-ethyl 4-O-methyl (2S)-2-[(2R,4S,6S)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate

1-O-ethyl 4-O-methyl (2S)-2-[(2R,4S,6S)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate (PubChem CID 159159832) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl (2S)-2-[(2R,4S,6S)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl (2S)-2-[(2R,4S,6S)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate
PubChem CID159159832
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name1-O-ethyl 4-O-methyl (2S)-2-[(2R,4S,6S)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate
SMILESCCOC(=O)[C@@H](CC(=O)OC)[C@H]1C[C@H](C)O[C@@H](C2CC2)C1
InChIInChI=1S/C16H26O5/c1-4-20-16(18)13(9-15(17)19-3)12-7-10(2)21-14(8-12)11-5-6-11/h10-14H,4-9H2,1-3H3/t10-,12-,13-,14+/m0/s1
InChIKeyKKISVZOIAMGMEI-DOERSZECSA-N
XLogP2.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-O-ethyl 4-O-methyl (2S)-2-[(2R,4S,6S)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate with MolForge

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Related Compounds

Acaranoic acid
CID 101967122
Diethyl 2-[(2-acetyloxycyclohexyl)methyl]butanedioate
CID 15569787
Diethyl 2-(3-acetyloxy-2,3-dimethylbutyl)butanedioate
CID 15569790
(+/-)-tert-Butyl 2-(5-oxotetrahydrofuran-2-yl)cyclopropanecarboxylate
CID 49831088
Dimethyl 2-(2-ethoxycyclopentyl)butanedioate
CID 134901824
ethyl (2R)-2-[[(2S)-oxan-2-yl]methyl]-4-oxobutanoate
CID 135077665
3-Furanacetic acid, 5-decyltetrahydro-alpha-methyl-2-oxo-
CID 587547
6-Decyl-3-methyl-2-oxooxane-4-carboxylic acid
CID 162918335
Methyl 3-(3-cyclohexyl-2-methyloxiran-2-yl)propanoate
CID 23443492
2-Propylhexyl 3-(3-ethyloxiran-2-yl)propanoate
CID 23573574
methyl 3-[(2R,3R)-3-cyclohexyl-2-methyloxiran-2-yl]propanoate
CID 54551032
3-Ethyl-4-(2-methoxybutyl)oxolane-2,5-dione
CID 57735231

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl (2S)-2-[(2R,4S,6S)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate?
The IUPAC name of 1-O-ethyl 4-O-methyl (2S)-2-[(2R,4S,6S)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate (CID 159159832) is 1-O-ethyl 4-O-methyl (2S)-2-[(2R,4S,6S)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl (2S)-2-[(2R,4S,6S)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-methyl (2S)-2-[(2R,4S,6S)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate is CCOC(=O)[C@@H](CC(=O)OC)[C@H]1C[C@H](C)O[C@@H](C2CC2)C1.
What is the InChIKey of 1-O-ethyl 4-O-methyl (2S)-2-[(2R,4S,6S)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate?
The InChIKey is KKISVZOIAMGMEI-DOERSZECSA-N. The full InChI is InChI=1S/C16H26O5/c1-4-20-16(18)13(9-15(17)19-3)12-7-10(2)21-14(8-12)11-5-6-11/h10-14H,4-9H2,1-3H3/t10-,12-,13-,14+/m0/s1.
What are the key properties of 1-O-ethyl 4-O-methyl (2S)-2-[(2R,4S,6S)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate?
1-O-ethyl 4-O-methyl (2S)-2-[(2R,4S,6S)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate has a molecular weight of 298.38 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl (2S)-2-[(2R,4S,6S)-2-cyclopropyl-6-methyloxan-4-yl]butanedioate is sourced from PubChem (CID 159159832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).