(2S)-2-[(4S,5S,6S)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]pentan-3-one

C15H28O3 — CID 51051253

IUPAC(2S)-2-[(4S,5S,6S)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]pentan-3-one
SMILESCCC(=O)[C@@H](C)[C@H]1OC(C)(C)O[C@@H](C(C)C)[C@@H]1C
InChIInChI=1S/C15H28O3/c1-8-12(16)10(4)14-11(5)13(9(2)3)17-15(6,7)18-14/h9-11,13-14H,8H2,1-7H3/t10-,11+,13+,14-/m1/s1
InChIKeyPOBOLZIKUJXJSO-UVLXDEKHSA-N
MW256.39 g/mol
LogP3.41
Rot. Bonds4

About (2S)-2-[(4S,5S,6S)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]pentan-3-one

(2S)-2-[(4S,5S,6S)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]pentan-3-one (PubChem CID 51051253) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is (2S)-2-[(4S,5S,6S)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]pentan-3-one.

Molecular Properties

Compound Name(2S)-2-[(4S,5S,6S)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]pentan-3-one
PubChem CID51051253
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name(2S)-2-[(4S,5S,6S)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]pentan-3-one
SMILESCCC(=O)[C@@H](C)[C@H]1OC(C)(C)O[C@@H](C(C)C)[C@@H]1C
InChIInChI=1S/C15H28O3/c1-8-12(16)10(4)14-11(5)13(9(2)3)17-15(6,7)18-14/h9-11,13-14H,8H2,1-7H3/t10-,11+,13+,14-/m1/s1
InChIKeyPOBOLZIKUJXJSO-UVLXDEKHSA-N
XLogP3.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(4S,5S,6S)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]pentan-3-one with MolForge

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Related Compounds

2-Propanone, 1-(tetrahydro-4-methyl-2H-pyran-2-yl)-
CID 89285
Chermesiterpenoid B
CID 156581947
2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpentan-3-one
CID 11127633
(4S,5R,6S)-6-(2-ethyl-1,3-dioxolan-2-yl)-5-(methoxymethoxy)-4-methylheptan-3-one
CID 102211461
1-[(2R,4S)-4-methyloxan-2-yl]propan-2-one
CID 66825054
(3S)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one
CID 10845724
methyl (2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanoate
CID 13494087
2-(2-Methyl-1,3-dioxan-2-yl)cyclopentan-1-one
CID 13512117
2-(2-Ethyl-1,3-dioxan-2-yl)cyclopentan-1-one
CID 13512118
2-(2-Ethyl-5,5-dimethyl-1,3-dioxan-2-yl)cyclopentan-1-one
CID 13512122
1-[(2R,4S,5S,6R)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]propan-2-one
CID 21628077
1-[(2R,4R,5S,6R)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]propan-2-one
CID 21628079

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,5S,6S)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]pentan-3-one?
The IUPAC name of (2S)-2-[(4S,5S,6S)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]pentan-3-one (CID 51051253) is (2S)-2-[(4S,5S,6S)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]pentan-3-one.
What is the SMILES notation for (2S)-2-[(4S,5S,6S)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]pentan-3-one?
The canonical SMILES for (2S)-2-[(4S,5S,6S)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]pentan-3-one is CCC(=O)[C@@H](C)[C@H]1OC(C)(C)O[C@@H](C(C)C)[C@@H]1C.
What is the InChIKey of (2S)-2-[(4S,5S,6S)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]pentan-3-one?
The InChIKey is POBOLZIKUJXJSO-UVLXDEKHSA-N. The full InChI is InChI=1S/C15H28O3/c1-8-12(16)10(4)14-11(5)13(9(2)3)17-15(6,7)18-14/h9-11,13-14H,8H2,1-7H3/t10-,11+,13+,14-/m1/s1.
What are the key properties of (2S)-2-[(4S,5S,6S)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]pentan-3-one?
(2S)-2-[(4S,5S,6S)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]pentan-3-one has a molecular weight of 256.39 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S,5S,6S)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]pentan-3-one is sourced from PubChem (CID 51051253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).