(4S)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-2-one

C12H22O3 — CID 13414271

IUPAC(4S)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-2-one
SMILESCC(=O)C[C@H](C)[C@@H]1OC(C)(C)OC[C@@H]1C
InChIInChI=1S/C12H22O3/c1-8(6-10(3)13)11-9(2)7-14-12(4,5)15-11/h8-9,11H,6-7H2,1-5H3/t8-,9-,11-/m0/s1
InChIKeyIRUDOXFINNHNBZ-QXEWZRGKSA-N
MW214.30 g/mol
LogP2.39
Rot. Bonds3

About (4S)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-2-one

(4S)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-2-one (PubChem CID 13414271) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (4S)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-2-one.

Molecular Properties

Compound Name(4S)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-2-one
PubChem CID13414271
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(4S)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-2-one
SMILESCC(=O)C[C@H](C)[C@@H]1OC(C)(C)OC[C@@H]1C
InChIInChI=1S/C12H22O3/c1-8(6-10(3)13)11-9(2)7-14-12(4,5)15-11/h8-9,11H,6-7H2,1-5H3/t8-,9-,11-/m0/s1
InChIKeyIRUDOXFINNHNBZ-QXEWZRGKSA-N
XLogP2.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-2-one?
The IUPAC name of (4S)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-2-one (CID 13414271) is (4S)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-2-one.
What is the SMILES notation for (4S)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-2-one?
The canonical SMILES for (4S)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-2-one is CC(=O)C[C@H](C)[C@@H]1OC(C)(C)OC[C@@H]1C.
What is the InChIKey of (4S)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-2-one?
The InChIKey is IRUDOXFINNHNBZ-QXEWZRGKSA-N. The full InChI is InChI=1S/C12H22O3/c1-8(6-10(3)13)11-9(2)7-14-12(4,5)15-11/h8-9,11H,6-7H2,1-5H3/t8-,9-,11-/m0/s1.
What are the key properties of (4S)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-2-one?
(4S)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-2-one has a molecular weight of 214.30 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-2-one is sourced from PubChem (CID 13414271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).