(2R)-2-[(R)-hydroxy-[(2R,3S)-3-methyloxiran-2-yl]methyl]-4-methyl-2H-furan-5-one

C9H12O4 — CID 101412323

IUPAC(2R)-2-[(R)-hydroxy-[(2R,3S)-3-methyloxiran-2-yl]methyl]-4-methyl-2H-furan-5-one
SMILESCC1=C[C@H]([C@@H](O)[C@H]2O[C@H]2C)OC1=O
InChIInChI=1S/C9H12O4/c1-4-3-6(13-9(4)11)7(10)8-5(2)12-8/h3,5-8,10H,1-2H3/t5-,6+,7+,8-/m0/s1
InChIKeyHDVUTKZGLKYRBY-OSMVPFSASA-N
MW184.19 g/mol
LogP0.01
Rot. Bonds2

About (2R)-2-[(R)-hydroxy-[(2R,3S)-3-methyloxiran-2-yl]methyl]-4-methyl-2H-furan-5-one

(2R)-2-[(R)-hydroxy-[(2R,3S)-3-methyloxiran-2-yl]methyl]-4-methyl-2H-furan-5-one (PubChem CID 101412323) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (2R)-2-[(R)-hydroxy-[(2R,3S)-3-methyloxiran-2-yl]methyl]-4-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-[(R)-hydroxy-[(2R,3S)-3-methyloxiran-2-yl]methyl]-4-methyl-2H-furan-5-one
PubChem CID101412323
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(2R)-2-[(R)-hydroxy-[(2R,3S)-3-methyloxiran-2-yl]methyl]-4-methyl-2H-furan-5-one
SMILESCC1=C[C@H]([C@@H](O)[C@H]2O[C@H]2C)OC1=O
InChIInChI=1S/C9H12O4/c1-4-3-6(13-9(4)11)7(10)8-5(2)12-8/h3,5-8,10H,1-2H3/t5-,6+,7+,8-/m0/s1
InChIKeyHDVUTKZGLKYRBY-OSMVPFSASA-N
XLogP0.01
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2R)-2-[(R)-hydroxy-[(2R,3S)-3-methyloxiran-2-yl]methyl]-4-methyl-2H-furan-5-one with MolForge

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Related Compounds

Aspyrone
CID 167653
2H-Pyran-2-one, 5,6-dihydro-5-hydroxy-6-methyl-3-(3-methyloxiranyl)-
CID 284691
Dihydroaspyrone
CID 16196967
Botryolide E
CID 53324482
Colletodiol
CID 11277576
Aruncin A
CID 54586593
Koshikalide
CID 139585071
4-Keto-Clonostachydiol
CID 10469094
(1S,2R,3E,7S,11E,13S,14R)-2,13-dihydroxy-7-methyl-6,15-dioxabicyclo[12.1.0]pentadeca-3,11-dien-5-one
CID 132525149
(1S,2R,3E,7S,11Z,13S,14R)-2,13-dihydroxy-7-methyl-6,15-dioxabicyclo[12.1.0]pentadeca-3,11-dien-5-one
CID 134133459
Asperlactone
CID 156698
Clonostachydiol
CID 6507074

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(R)-hydroxy-[(2R,3S)-3-methyloxiran-2-yl]methyl]-4-methyl-2H-furan-5-one?
The IUPAC name of (2R)-2-[(R)-hydroxy-[(2R,3S)-3-methyloxiran-2-yl]methyl]-4-methyl-2H-furan-5-one (CID 101412323) is (2R)-2-[(R)-hydroxy-[(2R,3S)-3-methyloxiran-2-yl]methyl]-4-methyl-2H-furan-5-one.
What is the SMILES notation for (2R)-2-[(R)-hydroxy-[(2R,3S)-3-methyloxiran-2-yl]methyl]-4-methyl-2H-furan-5-one?
The canonical SMILES for (2R)-2-[(R)-hydroxy-[(2R,3S)-3-methyloxiran-2-yl]methyl]-4-methyl-2H-furan-5-one is CC1=C[C@H]([C@@H](O)[C@H]2O[C@H]2C)OC1=O.
What is the InChIKey of (2R)-2-[(R)-hydroxy-[(2R,3S)-3-methyloxiran-2-yl]methyl]-4-methyl-2H-furan-5-one?
The InChIKey is HDVUTKZGLKYRBY-OSMVPFSASA-N. The full InChI is InChI=1S/C9H12O4/c1-4-3-6(13-9(4)11)7(10)8-5(2)12-8/h3,5-8,10H,1-2H3/t5-,6+,7+,8-/m0/s1.
What are the key properties of (2R)-2-[(R)-hydroxy-[(2R,3S)-3-methyloxiran-2-yl]methyl]-4-methyl-2H-furan-5-one?
(2R)-2-[(R)-hydroxy-[(2R,3S)-3-methyloxiran-2-yl]methyl]-4-methyl-2H-furan-5-one has a molecular weight of 184.19 g/mol, XLogP of 0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(R)-hydroxy-[(2R,3S)-3-methyloxiran-2-yl]methyl]-4-methyl-2H-furan-5-one is sourced from PubChem (CID 101412323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).