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

C11H20O3 — CID 10845724

IUPAC(3S)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one
SMILESCC(=O)[C@@H](C)[C@H]1OC(C)(C)OC[C@@H]1C
InChIInChI=1S/C11H20O3/c1-7-6-13-11(4,5)14-10(7)8(2)9(3)12/h7-8,10H,6H2,1-5H3/t7-,8+,10-/m0/s1
InChIKeyTXTRBTOUAZYMPU-XKSSXDPKSA-N
MW200.28 g/mol
LogP2.00
Rot. Bonds2

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

(3S)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one (PubChem CID 10845724) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (3S)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one.

Molecular Properties

Compound Name(3S)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one
PubChem CID10845724
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(3S)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one
SMILESCC(=O)[C@@H](C)[C@H]1OC(C)(C)OC[C@@H]1C
InChIInChI=1S/C11H20O3/c1-7-6-13-11(4,5)14-10(7)8(2)9(3)12/h7-8,10H,6H2,1-5H3/t7-,8+,10-/m0/s1
InChIKeyTXTRBTOUAZYMPU-XKSSXDPKSA-N
XLogP2.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one?
The IUPAC name of (3S)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one (CID 10845724) is (3S)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one.
What is the SMILES notation for (3S)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one?
The canonical SMILES for (3S)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one is CC(=O)[C@@H](C)[C@H]1OC(C)(C)OC[C@@H]1C.
What is the InChIKey of (3S)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one?
The InChIKey is TXTRBTOUAZYMPU-XKSSXDPKSA-N. The full InChI is InChI=1S/C11H20O3/c1-7-6-13-11(4,5)14-10(7)8(2)9(3)12/h7-8,10H,6H2,1-5H3/t7-,8+,10-/m0/s1.
What are the key properties of (3S)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one?
(3S)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one has a molecular weight of 200.28 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one is sourced from PubChem (CID 10845724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).