(4R,5S,6S)-4-hydroxy-6-[(4S)-4-hydroxyhexyl]-5-methyloxan-2-one

C12H22O4 — CID 11424727

IUPAC(4R,5S,6S)-4-hydroxy-6-[(4S)-4-hydroxyhexyl]-5-methyloxan-2-one
SMILESCC[C@H](O)CCC[C@@H]1OC(=O)C[C@@H](O)[C@@H]1C
InChIInChI=1S/C12H22O4/c1-3-9(13)5-4-6-11-8(2)10(14)7-12(15)16-11/h8-11,13-14H,3-7H2,1-2H3/t8-,9-,10+,11-/m0/s1
InChIKeyAHSYORCLENEWMX-MMWGEVLESA-N
MW230.30 g/mol
LogP1.24
Rot. Bonds5

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

(4R,5S,6S)-4-hydroxy-6-[(4S)-4-hydroxyhexyl]-5-methyloxan-2-one (PubChem CID 11424727) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is (4R,5S,6S)-4-hydroxy-6-[(4S)-4-hydroxyhexyl]-5-methyloxan-2-one.

Molecular Properties

Compound Name(4R,5S,6S)-4-hydroxy-6-[(4S)-4-hydroxyhexyl]-5-methyloxan-2-one
PubChem CID11424727
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name(4R,5S,6S)-4-hydroxy-6-[(4S)-4-hydroxyhexyl]-5-methyloxan-2-one
SMILESCC[C@H](O)CCC[C@@H]1OC(=O)C[C@@H](O)[C@@H]1C
InChIInChI=1S/C12H22O4/c1-3-9(13)5-4-6-11-8(2)10(14)7-12(15)16-11/h8-11,13-14H,3-7H2,1-2H3/t8-,9-,10+,11-/m0/s1
InChIKeyAHSYORCLENEWMX-MMWGEVLESA-N
XLogP1.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-4-hydroxy-6-[(4S)-4-hydroxyhexyl]-5-methyloxan-2-one?
The IUPAC name of (4R,5S,6S)-4-hydroxy-6-[(4S)-4-hydroxyhexyl]-5-methyloxan-2-one (CID 11424727) is (4R,5S,6S)-4-hydroxy-6-[(4S)-4-hydroxyhexyl]-5-methyloxan-2-one.
What is the SMILES notation for (4R,5S,6S)-4-hydroxy-6-[(4S)-4-hydroxyhexyl]-5-methyloxan-2-one?
The canonical SMILES for (4R,5S,6S)-4-hydroxy-6-[(4S)-4-hydroxyhexyl]-5-methyloxan-2-one is CC[C@H](O)CCC[C@@H]1OC(=O)C[C@@H](O)[C@@H]1C.
What is the InChIKey of (4R,5S,6S)-4-hydroxy-6-[(4S)-4-hydroxyhexyl]-5-methyloxan-2-one?
The InChIKey is AHSYORCLENEWMX-MMWGEVLESA-N. The full InChI is InChI=1S/C12H22O4/c1-3-9(13)5-4-6-11-8(2)10(14)7-12(15)16-11/h8-11,13-14H,3-7H2,1-2H3/t8-,9-,10+,11-/m0/s1.
What are the key properties of (4R,5S,6S)-4-hydroxy-6-[(4S)-4-hydroxyhexyl]-5-methyloxan-2-one?
(4R,5S,6S)-4-hydroxy-6-[(4S)-4-hydroxyhexyl]-5-methyloxan-2-one has a molecular weight of 230.30 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-4-hydroxy-6-[(4S)-4-hydroxyhexyl]-5-methyloxan-2-one is sourced from PubChem (CID 11424727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).