(2S,3S)-2-[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxypentan-2-yl]-3,5-dimethyl-2,3-dihydropyran-4-one

C16H28O3 — CID 11529119

IUPAC(2S,3S)-2-[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxypentan-2-yl]-3,5-dimethyl-2,3-dihydropyran-4-one
SMILESCC[C@@H](O)[C@H](C)C1=C(C)C(=O)[C@@H](C)[C@H]([C@@H](C)CC)O1
InChIInChI=1S/C16H28O3/c1-7-9(3)15-11(5)14(18)12(6)16(19-15)10(4)13(17)8-2/h9-11,13,15,17H,7-8H2,1-6H3/t9-,10-,11+,13+,15-/m0/s1
InChIKeyWMORWJLHTDSVLB-JUFVYRIHSA-N
MW268.40 g/mol
LogP3.32
Rot. Bonds5

About (2S,3S)-2-[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxypentan-2-yl]-3,5-dimethyl-2,3-dihydropyran-4-one

(2S,3S)-2-[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxypentan-2-yl]-3,5-dimethyl-2,3-dihydropyran-4-one (PubChem CID 11529119) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (2S,3S)-2-[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxypentan-2-yl]-3,5-dimethyl-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name(2S,3S)-2-[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxypentan-2-yl]-3,5-dimethyl-2,3-dihydropyran-4-one
PubChem CID11529119
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(2S,3S)-2-[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxypentan-2-yl]-3,5-dimethyl-2,3-dihydropyran-4-one
SMILESCC[C@@H](O)[C@H](C)C1=C(C)C(=O)[C@@H](C)[C@H]([C@@H](C)CC)O1
InChIInChI=1S/C16H28O3/c1-7-9(3)15-11(5)14(18)12(6)16(19-15)10(4)13(17)8-2/h9-11,13,15,17H,7-8H2,1-6H3/t9-,10-,11+,13+,15-/m0/s1
InChIKeyWMORWJLHTDSVLB-JUFVYRIHSA-N
XLogP3.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxypentan-2-yl]-3,5-dimethyl-2,3-dihydropyran-4-one?
The IUPAC name of (2S,3S)-2-[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxypentan-2-yl]-3,5-dimethyl-2,3-dihydropyran-4-one (CID 11529119) is (2S,3S)-2-[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxypentan-2-yl]-3,5-dimethyl-2,3-dihydropyran-4-one.
What is the SMILES notation for (2S,3S)-2-[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxypentan-2-yl]-3,5-dimethyl-2,3-dihydropyran-4-one?
The canonical SMILES for (2S,3S)-2-[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxypentan-2-yl]-3,5-dimethyl-2,3-dihydropyran-4-one is CC[C@@H](O)[C@H](C)C1=C(C)C(=O)[C@@H](C)[C@H]([C@@H](C)CC)O1.
What is the InChIKey of (2S,3S)-2-[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxypentan-2-yl]-3,5-dimethyl-2,3-dihydropyran-4-one?
The InChIKey is WMORWJLHTDSVLB-JUFVYRIHSA-N. The full InChI is InChI=1S/C16H28O3/c1-7-9(3)15-11(5)14(18)12(6)16(19-15)10(4)13(17)8-2/h9-11,13,15,17H,7-8H2,1-6H3/t9-,10-,11+,13+,15-/m0/s1.
What are the key properties of (2S,3S)-2-[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxypentan-2-yl]-3,5-dimethyl-2,3-dihydropyran-4-one?
(2S,3S)-2-[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxypentan-2-yl]-3,5-dimethyl-2,3-dihydropyran-4-one has a molecular weight of 268.40 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxypentan-2-yl]-3,5-dimethyl-2,3-dihydropyran-4-one is sourced from PubChem (CID 11529119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).