(2S)-2-[(1S)-1,3-dihydroxypentyl]-4-methoxy-2,3-dihydropyran-6-one

C11H18O5 — CID 59052169

IUPAC(2S)-2-[(1S)-1,3-dihydroxypentyl]-4-methoxy-2,3-dihydropyran-6-one
SMILESCCC(O)C[C@H](O)[C@@H]1CC(OC)=CC(=O)O1
InChIInChI=1S/C11H18O5/c1-3-7(12)4-9(13)10-5-8(15-2)6-11(14)16-10/h6-7,9-10,12-13H,3-5H2,1-2H3/t7?,9-,10-/m0/s1
InChIKeyQPHDBTAGXJAYBS-IVNRZZHDSA-N
MW230.26 g/mol
LogP0.35
Rot. Bonds5

About (2S)-2-[(1S)-1,3-dihydroxypentyl]-4-methoxy-2,3-dihydropyran-6-one

(2S)-2-[(1S)-1,3-dihydroxypentyl]-4-methoxy-2,3-dihydropyran-6-one (PubChem CID 59052169) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is (2S)-2-[(1S)-1,3-dihydroxypentyl]-4-methoxy-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S)-2-[(1S)-1,3-dihydroxypentyl]-4-methoxy-2,3-dihydropyran-6-one
PubChem CID59052169
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name(2S)-2-[(1S)-1,3-dihydroxypentyl]-4-methoxy-2,3-dihydropyran-6-one
SMILESCCC(O)C[C@H](O)[C@@H]1CC(OC)=CC(=O)O1
InChIInChI=1S/C11H18O5/c1-3-7(12)4-9(13)10-5-8(15-2)6-11(14)16-10/h6-7,9-10,12-13H,3-5H2,1-2H3/t7?,9-,10-/m0/s1
InChIKeyQPHDBTAGXJAYBS-IVNRZZHDSA-N
XLogP0.35
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-1,3-dihydroxypentyl]-4-methoxy-2,3-dihydropyran-6-one?
The IUPAC name of (2S)-2-[(1S)-1,3-dihydroxypentyl]-4-methoxy-2,3-dihydropyran-6-one (CID 59052169) is (2S)-2-[(1S)-1,3-dihydroxypentyl]-4-methoxy-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S)-2-[(1S)-1,3-dihydroxypentyl]-4-methoxy-2,3-dihydropyran-6-one?
The canonical SMILES for (2S)-2-[(1S)-1,3-dihydroxypentyl]-4-methoxy-2,3-dihydropyran-6-one is CCC(O)C[C@H](O)[C@@H]1CC(OC)=CC(=O)O1.
What is the InChIKey of (2S)-2-[(1S)-1,3-dihydroxypentyl]-4-methoxy-2,3-dihydropyran-6-one?
The InChIKey is QPHDBTAGXJAYBS-IVNRZZHDSA-N. The full InChI is InChI=1S/C11H18O5/c1-3-7(12)4-9(13)10-5-8(15-2)6-11(14)16-10/h6-7,9-10,12-13H,3-5H2,1-2H3/t7?,9-,10-/m0/s1.
What are the key properties of (2S)-2-[(1S)-1,3-dihydroxypentyl]-4-methoxy-2,3-dihydropyran-6-one?
(2S)-2-[(1S)-1,3-dihydroxypentyl]-4-methoxy-2,3-dihydropyran-6-one has a molecular weight of 230.26 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-1,3-dihydroxypentyl]-4-methoxy-2,3-dihydropyran-6-one is sourced from PubChem (CID 59052169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).