5-[[(2S)-oxiran-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one

C13H14O3 — CID 22854106

IUPAC5-[[(2S)-oxiran-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2c(OC[C@@H]3CO3)cccc21
InChIInChI=1S/C13H14O3/c14-12-5-1-4-11-10(12)3-2-6-13(11)16-8-9-7-15-9/h2-3,6,9H,1,4-5,7-8H2/t9-/m0/s1
InChIKeyIINAKVBHQXNCON-VIFPVBQESA-N
MW218.25 g/mol
LogP1.98
Rot. Bonds3

About 5-[[(2S)-oxiran-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one

5-[[(2S)-oxiran-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 22854106) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 5-[[(2S)-oxiran-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name5-[[(2S)-oxiran-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID22854106
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name5-[[(2S)-oxiran-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2c(OC[C@@H]3CO3)cccc21
InChIInChI=1S/C13H14O3/c14-12-5-1-4-11-10(12)3-2-6-13(11)16-8-9-7-15-9/h2-3,6,9H,1,4-5,7-8H2/t9-/m0/s1
InChIKeyIINAKVBHQXNCON-VIFPVBQESA-N
XLogP1.98
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

oxirane;5-[[(2S)-oxiran-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 86748747
5-(oxolan-2-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 65454257
5-(cyclohexylmethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 65455572
5-(2-sulfanylethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 142914123
5-(2,2-difluoroethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 65455954
4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)-2,3-dihydroinden-1-one
CID 102898126
1-(oxiran-2-ylmethoxy)anthracene-9,10-dione
CID 13423602
5-(3-methylsulfanylpropoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 115651095
5-[(2-bromophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 65456345
5-[(5-chlorothiophen-2-yl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 65456156
5-(2-hydroxy-2-methylbutoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 114493926
5-(2-pyridin-4-ylethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 65455581

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-oxiran-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 5-[[(2S)-oxiran-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one (CID 22854106) is 5-[[(2S)-oxiran-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 5-[[(2S)-oxiran-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 5-[[(2S)-oxiran-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one is O=C1CCCc2c(OC[C@@H]3CO3)cccc21.
What is the InChIKey of 5-[[(2S)-oxiran-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is IINAKVBHQXNCON-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14O3/c14-12-5-1-4-11-10(12)3-2-6-13(11)16-8-9-7-15-9/h2-3,6,9H,1,4-5,7-8H2/t9-/m0/s1.
What are the key properties of 5-[[(2S)-oxiran-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one?
5-[[(2S)-oxiran-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 218.25 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-oxiran-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 22854106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).