2-[(2S)-2-hydroxybutyl]-3-methoxy-2H-furan-5-one

C9H14O4 — CID 11412791

IUPAC2-[(2S)-2-hydroxybutyl]-3-methoxy-2H-furan-5-one
SMILESCC[C@H](O)CC1OC(=O)C=C1OC
InChIInChI=1S/C9H14O4/c1-3-6(10)4-8-7(12-2)5-9(11)13-8/h5-6,8,10H,3-4H2,1-2H3/t6-,8?/m0/s1
InChIKeySZLBWIXYZSVWJX-UUEFVBAFSA-N
MW186.21 g/mol
LogP0.60
Rot. Bonds4

About 2-[(2S)-2-hydroxybutyl]-3-methoxy-2H-furan-5-one

2-[(2S)-2-hydroxybutyl]-3-methoxy-2H-furan-5-one (PubChem CID 11412791) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-[(2S)-2-hydroxybutyl]-3-methoxy-2H-furan-5-one.

Molecular Properties

Compound Name2-[(2S)-2-hydroxybutyl]-3-methoxy-2H-furan-5-one
PubChem CID11412791
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name2-[(2S)-2-hydroxybutyl]-3-methoxy-2H-furan-5-one
SMILESCC[C@H](O)CC1OC(=O)C=C1OC
InChIInChI=1S/C9H14O4/c1-3-6(10)4-8-7(12-2)5-9(11)13-8/h5-6,8,10H,3-4H2,1-2H3/t6-,8?/m0/s1
InChIKeySZLBWIXYZSVWJX-UUEFVBAFSA-N
XLogP0.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-hydroxybutyl]-3-methoxy-2H-furan-5-one?
The IUPAC name of 2-[(2S)-2-hydroxybutyl]-3-methoxy-2H-furan-5-one (CID 11412791) is 2-[(2S)-2-hydroxybutyl]-3-methoxy-2H-furan-5-one.
What is the SMILES notation for 2-[(2S)-2-hydroxybutyl]-3-methoxy-2H-furan-5-one?
The canonical SMILES for 2-[(2S)-2-hydroxybutyl]-3-methoxy-2H-furan-5-one is CC[C@H](O)CC1OC(=O)C=C1OC.
What is the InChIKey of 2-[(2S)-2-hydroxybutyl]-3-methoxy-2H-furan-5-one?
The InChIKey is SZLBWIXYZSVWJX-UUEFVBAFSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-6(10)4-8-7(12-2)5-9(11)13-8/h5-6,8,10H,3-4H2,1-2H3/t6-,8?/m0/s1.
What are the key properties of 2-[(2S)-2-hydroxybutyl]-3-methoxy-2H-furan-5-one?
2-[(2S)-2-hydroxybutyl]-3-methoxy-2H-furan-5-one has a molecular weight of 186.21 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-hydroxybutyl]-3-methoxy-2H-furan-5-one is sourced from PubChem (CID 11412791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).