(2R,3S)-6-butyl-3-methoxy-2-(methoxymethyl)-3,4-dihydro-2H-oxepin-7-one

C13H22O4 — CID 155929624

IUPAC(2R,3S)-6-butyl-3-methoxy-2-(methoxymethyl)-3,4-dihydro-2H-oxepin-7-one
SMILESCCCCC1=CC[C@H](OC)[C@@H](COC)OC1=O
InChIInChI=1S/C13H22O4/c1-4-5-6-10-7-8-11(16-3)12(9-15-2)17-13(10)14/h7,11-12H,4-6,8-9H2,1-3H3/t11-,12+/m0/s1
InChIKeyGVZAPMFZMWUAEZ-NWDGAFQWSA-N
MW242.31 g/mol
LogP2.08
Rot. Bonds6

About (2R,3S)-6-butyl-3-methoxy-2-(methoxymethyl)-3,4-dihydro-2H-oxepin-7-one

(2R,3S)-6-butyl-3-methoxy-2-(methoxymethyl)-3,4-dihydro-2H-oxepin-7-one (PubChem CID 155929624) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (2R,3S)-6-butyl-3-methoxy-2-(methoxymethyl)-3,4-dihydro-2H-oxepin-7-one.

Molecular Properties

Compound Name(2R,3S)-6-butyl-3-methoxy-2-(methoxymethyl)-3,4-dihydro-2H-oxepin-7-one
PubChem CID155929624
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(2R,3S)-6-butyl-3-methoxy-2-(methoxymethyl)-3,4-dihydro-2H-oxepin-7-one
SMILESCCCCC1=CC[C@H](OC)[C@@H](COC)OC1=O
InChIInChI=1S/C13H22O4/c1-4-5-6-10-7-8-11(16-3)12(9-15-2)17-13(10)14/h7,11-12H,4-6,8-9H2,1-3H3/t11-,12+/m0/s1
InChIKeyGVZAPMFZMWUAEZ-NWDGAFQWSA-N
XLogP2.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R,3S)-6-butyl-3-methoxy-2-(methoxymethyl)-3,4-dihydro-2H-oxepin-7-one with MolForge

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Related Compounds

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5,9-Dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one
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Neo-aristolactone
CID 5315198
methyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate
CID 11110711
(2R)-4-butyl-2-methyl-2H-furan-5-one
CID 13548531
(4Z,8Z,11S)-5,9-dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one
CID 101032442
[(E)-4-[(2R)-4-[(E)-5-acetyloxy-4-methylpent-3-enyl]-5-oxo-2H-furan-2-yl]-3-methylbut-2-enyl] acetate
CID 163092781
methyl (5S,6E,14E,15aS)-5-acetyloxy-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate
CID 163189192
Zrbiijnqslhraq-uhfffaoysa-
CID 11138069
3-butyl-5-methyl-2(5H)-furanone
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CID 11105576

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-6-butyl-3-methoxy-2-(methoxymethyl)-3,4-dihydro-2H-oxepin-7-one?
The IUPAC name of (2R,3S)-6-butyl-3-methoxy-2-(methoxymethyl)-3,4-dihydro-2H-oxepin-7-one (CID 155929624) is (2R,3S)-6-butyl-3-methoxy-2-(methoxymethyl)-3,4-dihydro-2H-oxepin-7-one.
What is the SMILES notation for (2R,3S)-6-butyl-3-methoxy-2-(methoxymethyl)-3,4-dihydro-2H-oxepin-7-one?
The canonical SMILES for (2R,3S)-6-butyl-3-methoxy-2-(methoxymethyl)-3,4-dihydro-2H-oxepin-7-one is CCCCC1=CC[C@H](OC)[C@@H](COC)OC1=O.
What is the InChIKey of (2R,3S)-6-butyl-3-methoxy-2-(methoxymethyl)-3,4-dihydro-2H-oxepin-7-one?
The InChIKey is GVZAPMFZMWUAEZ-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-5-6-10-7-8-11(16-3)12(9-15-2)17-13(10)14/h7,11-12H,4-6,8-9H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of (2R,3S)-6-butyl-3-methoxy-2-(methoxymethyl)-3,4-dihydro-2H-oxepin-7-one?
(2R,3S)-6-butyl-3-methoxy-2-(methoxymethyl)-3,4-dihydro-2H-oxepin-7-one has a molecular weight of 242.31 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-6-butyl-3-methoxy-2-(methoxymethyl)-3,4-dihydro-2H-oxepin-7-one is sourced from PubChem (CID 155929624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).