ethyl 3-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]butanoate

C12H22O6 — CID 58633646

IUPACethyl 3-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]butanoate
SMILESCCOC(=O)CC(C)C[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H22O6/c1-3-17-10(14)5-7(2)4-9-12(16)11(15)8(13)6-18-9/h7-9,11-13,15-16H,3-6H2,1-2H3/t7?,8-,9+,11+,12+/m1/s1
InChIKeyPGEHJRKSFPKHDY-LQDPLHTFSA-N
MW262.30 g/mol
LogP-0.55
Rot. Bonds5

About ethyl 3-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]butanoate

ethyl 3-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]butanoate (PubChem CID 58633646) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is ethyl 3-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]butanoate
PubChem CID58633646
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Nameethyl 3-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]butanoate
SMILESCCOC(=O)CC(C)C[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H22O6/c1-3-17-10(14)5-7(2)4-9-12(16)11(15)8(13)6-18-9/h7-9,11-13,15-16H,3-6H2,1-2H3/t7?,8-,9+,11+,12+/m1/s1
InChIKeyPGEHJRKSFPKHDY-LQDPLHTFSA-N
XLogP-0.55
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]butanoate?
The IUPAC name of ethyl 3-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]butanoate (CID 58633646) is ethyl 3-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]butanoate.
What is the SMILES notation for ethyl 3-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]butanoate?
The canonical SMILES for ethyl 3-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]butanoate is CCOC(=O)CC(C)C[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of ethyl 3-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]butanoate?
The InChIKey is PGEHJRKSFPKHDY-LQDPLHTFSA-N. The full InChI is InChI=1S/C12H22O6/c1-3-17-10(14)5-7(2)4-9-12(16)11(15)8(13)6-18-9/h7-9,11-13,15-16H,3-6H2,1-2H3/t7?,8-,9+,11+,12+/m1/s1.
What are the key properties of ethyl 3-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]butanoate?
ethyl 3-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]butanoate has a molecular weight of 262.30 g/mol, XLogP of -0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]butanoate is sourced from PubChem (CID 58633646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).