(3S)-4-[(2S,5R,6S)-6-hydroxy-5-methyloxan-2-yl]-3-methoxybutan-2-one

C11H20O4 — CID 10512896

IUPAC(3S)-4-[(2S,5R,6S)-6-hydroxy-5-methyloxan-2-yl]-3-methoxybutan-2-one
SMILESCO[C@@H](C[C@@H]1CC[C@@H](C)[C@@H](O)O1)C(C)=O
InChIInChI=1S/C11H20O4/c1-7-4-5-9(15-11(7)13)6-10(14-3)8(2)12/h7,9-11,13H,4-6H2,1-3H3/t7-,9+,10+,11+/m1/s1
InChIKeyNZNNFNBTDJXCBC-PXIYARARSA-N
MW216.28 g/mol
LogP1.11
Rot. Bonds4

About (3S)-4-[(2S,5R,6S)-6-hydroxy-5-methyloxan-2-yl]-3-methoxybutan-2-one

(3S)-4-[(2S,5R,6S)-6-hydroxy-5-methyloxan-2-yl]-3-methoxybutan-2-one (PubChem CID 10512896) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is (3S)-4-[(2S,5R,6S)-6-hydroxy-5-methyloxan-2-yl]-3-methoxybutan-2-one.

Molecular Properties

Compound Name(3S)-4-[(2S,5R,6S)-6-hydroxy-5-methyloxan-2-yl]-3-methoxybutan-2-one
PubChem CID10512896
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name(3S)-4-[(2S,5R,6S)-6-hydroxy-5-methyloxan-2-yl]-3-methoxybutan-2-one
SMILESCO[C@@H](C[C@@H]1CC[C@@H](C)[C@@H](O)O1)C(C)=O
InChIInChI=1S/C11H20O4/c1-7-4-5-9(15-11(7)13)6-10(14-3)8(2)12/h7,9-11,13H,4-6H2,1-3H3/t7-,9+,10+,11+/m1/s1
InChIKeyNZNNFNBTDJXCBC-PXIYARARSA-N
XLogP1.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2S,5R,6S)-6-hydroxy-5-methyloxan-2-yl]-3-methoxybutan-2-one?
The IUPAC name of (3S)-4-[(2S,5R,6S)-6-hydroxy-5-methyloxan-2-yl]-3-methoxybutan-2-one (CID 10512896) is (3S)-4-[(2S,5R,6S)-6-hydroxy-5-methyloxan-2-yl]-3-methoxybutan-2-one.
What is the SMILES notation for (3S)-4-[(2S,5R,6S)-6-hydroxy-5-methyloxan-2-yl]-3-methoxybutan-2-one?
The canonical SMILES for (3S)-4-[(2S,5R,6S)-6-hydroxy-5-methyloxan-2-yl]-3-methoxybutan-2-one is CO[C@@H](C[C@@H]1CC[C@@H](C)[C@@H](O)O1)C(C)=O.
What is the InChIKey of (3S)-4-[(2S,5R,6S)-6-hydroxy-5-methyloxan-2-yl]-3-methoxybutan-2-one?
The InChIKey is NZNNFNBTDJXCBC-PXIYARARSA-N. The full InChI is InChI=1S/C11H20O4/c1-7-4-5-9(15-11(7)13)6-10(14-3)8(2)12/h7,9-11,13H,4-6H2,1-3H3/t7-,9+,10+,11+/m1/s1.
What are the key properties of (3S)-4-[(2S,5R,6S)-6-hydroxy-5-methyloxan-2-yl]-3-methoxybutan-2-one?
(3S)-4-[(2S,5R,6S)-6-hydroxy-5-methyloxan-2-yl]-3-methoxybutan-2-one has a molecular weight of 216.28 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2S,5R,6S)-6-hydroxy-5-methyloxan-2-yl]-3-methoxybutan-2-one is sourced from PubChem (CID 10512896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).