(1R,4S,5R)-4-methoxy-1-(propan-2-yloxymethyl)-6-oxabicyclo[3.1.0]hexan-2-one

C10H16O4 — CID 14566547

IUPAC(1R,4S,5R)-4-methoxy-1-(propan-2-yloxymethyl)-6-oxabicyclo[3.1.0]hexan-2-one
SMILESCO[C@H]1CC(=O)[C@]2(COC(C)C)O[C@H]12
InChIInChI=1S/C10H16O4/c1-6(2)13-5-10-8(11)4-7(12-3)9(10)14-10/h6-7,9H,4-5H2,1-3H3/t7-,9+,10-/m0/s1
InChIKeyLXVMBMVLYZZXER-SFGNSQDASA-N
MW200.23 g/mol
LogP0.54
Rot. Bonds4

About (1R,4S,5R)-4-methoxy-1-(propan-2-yloxymethyl)-6-oxabicyclo[3.1.0]hexan-2-one

(1R,4S,5R)-4-methoxy-1-(propan-2-yloxymethyl)-6-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 14566547) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (1R,4S,5R)-4-methoxy-1-(propan-2-yloxymethyl)-6-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,4S,5R)-4-methoxy-1-(propan-2-yloxymethyl)-6-oxabicyclo[3.1.0]hexan-2-one
PubChem CID14566547
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(1R,4S,5R)-4-methoxy-1-(propan-2-yloxymethyl)-6-oxabicyclo[3.1.0]hexan-2-one
SMILESCO[C@H]1CC(=O)[C@]2(COC(C)C)O[C@H]12
InChIInChI=1S/C10H16O4/c1-6(2)13-5-10-8(11)4-7(12-3)9(10)14-10/h6-7,9H,4-5H2,1-3H3/t7-,9+,10-/m0/s1
InChIKeyLXVMBMVLYZZXER-SFGNSQDASA-N
XLogP0.54
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,4S,5R)-4-methoxy-1-(propan-2-yloxymethyl)-6-oxabicyclo[3.1.0]hexan-2-one with MolForge

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Related Compounds

Pentenocin A
CID 11819502
(1S,3S,4R,5R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-oxabicyclo[3.1.0]hexan-2-one
CID 163043139
(1R,3R,4S,5S)-3,4-dihydroxy-4-[(1R)-1-hydroxyethyl]-6-oxabicyclo[3.1.0]hexan-2-one
CID 163043140
Acetic acid, 1,3,3-trimethyl-4-oxo-6-oxabicyclo[3.1.0]hex-2-yl ester
CID 538675
4-Hydroxy-4-methyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 14083583
Sfmysspwwgbdii-hcwxcvpcsa-
CID 21573315
2,3,4-Trimethoxy-5-methylcyclopentan-1-one
CID 18341652
4-(1-Ethoxyethyl)-6-oxabicyclo[3.1.0]hexan-2-one
CID 20380394
(1R,3R,4R,5R)-3-methyl-4-(2-tritioethoxy)-6-oxabicyclo[3.1.0]hexan-2-one
CID 58521114
trans-(2R,3S)-3-ethoxy-2-methoxy-2-methylcyclopentan-1-one
CID 10511394
trans-(2R,3S)-2-methoxy-2-methyl-3-[(2-methylpropan-2-yl)oxy]cyclopentan-1-one
CID 10655653
4-Methoxy-1-(methoxymethyl)-6-oxabicyclo[3.1.0]hexan-2-one
CID 14566542

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R)-4-methoxy-1-(propan-2-yloxymethyl)-6-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,4S,5R)-4-methoxy-1-(propan-2-yloxymethyl)-6-oxabicyclo[3.1.0]hexan-2-one (CID 14566547) is (1R,4S,5R)-4-methoxy-1-(propan-2-yloxymethyl)-6-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,4S,5R)-4-methoxy-1-(propan-2-yloxymethyl)-6-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,4S,5R)-4-methoxy-1-(propan-2-yloxymethyl)-6-oxabicyclo[3.1.0]hexan-2-one is CO[C@H]1CC(=O)[C@]2(COC(C)C)O[C@H]12.
What is the InChIKey of (1R,4S,5R)-4-methoxy-1-(propan-2-yloxymethyl)-6-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is LXVMBMVLYZZXER-SFGNSQDASA-N. The full InChI is InChI=1S/C10H16O4/c1-6(2)13-5-10-8(11)4-7(12-3)9(10)14-10/h6-7,9H,4-5H2,1-3H3/t7-,9+,10-/m0/s1.
What are the key properties of (1R,4S,5R)-4-methoxy-1-(propan-2-yloxymethyl)-6-oxabicyclo[3.1.0]hexan-2-one?
(1R,4S,5R)-4-methoxy-1-(propan-2-yloxymethyl)-6-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 200.23 g/mol, XLogP of 0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R)-4-methoxy-1-(propan-2-yloxymethyl)-6-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 14566547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).