(1S,2R,3'S)-3'-ethyl-1-methylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-ol

C14H18O2 — CID 102246788

IUPAC(1S,2R,3'S)-3'-ethyl-1-methylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-ol
SMILESCC[C@@H]1O[C@]12CCc1ccccc1[C@]2(C)O
InChIInChI=1S/C14H18O2/c1-3-12-14(16-12)9-8-10-6-4-5-7-11(10)13(14,2)15/h4-7,12,15H,3,8-9H2,1-2H3/t12-,13-,14+/m0/s1
InChIKeyPCXCDLXKPZZILI-MELADBBJSA-N
MW218.30 g/mol
LogP2.39
Rot. Bonds1

About (1S,2R,3'S)-3'-ethyl-1-methylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-ol

(1S,2R,3'S)-3'-ethyl-1-methylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-ol (PubChem CID 102246788) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (1S,2R,3'S)-3'-ethyl-1-methylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-ol.

Molecular Properties

Compound Name(1S,2R,3'S)-3'-ethyl-1-methylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-ol
PubChem CID102246788
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(1S,2R,3'S)-3'-ethyl-1-methylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-ol
SMILESCC[C@@H]1O[C@]12CCc1ccccc1[C@]2(C)O
InChIInChI=1S/C14H18O2/c1-3-12-14(16-12)9-8-10-6-4-5-7-11(10)13(14,2)15/h4-7,12,15H,3,8-9H2,1-2H3/t12-,13-,14+/m0/s1
InChIKeyPCXCDLXKPZZILI-MELADBBJSA-N
XLogP2.39
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 90872603
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6'-ethylspiro[1,2-dihydroindene-3,2'-morpholine]
CID 65122572
(1R,3R)-3-ethyl-1-methyl-3H-2-benzofuran-1-ol
CID 15741867
(2S,3R)-2-ethyl-3-methyl-2H-1-benzofuran-3-ol
CID 15741866
1-(propylaminomethyl)-2,3-dihydroinden-1-ol
CID 62772754
5-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
CID 15751789
2-[(1-methyl-2,3-dihydroinden-1-yl)amino]ethanol
CID 130905101
5-(2,2,5,5-tetramethyloxolan-3-yl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
CID 114621902
(1S)-1-(2-methylpropyl)-2,3-dihydroinden-1-ol
CID 138978133
(1S)-1-[(1S)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]-3,4-dihydro-2H-naphthalen-1-ol
CID 10957368
4,4-diethyl-2,3-dihydro-1H-naphthalene
CID 520431

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3'S)-3'-ethyl-1-methylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-ol?
The IUPAC name of (1S,2R,3'S)-3'-ethyl-1-methylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-ol (CID 102246788) is (1S,2R,3'S)-3'-ethyl-1-methylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-ol.
What is the SMILES notation for (1S,2R,3'S)-3'-ethyl-1-methylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-ol?
The canonical SMILES for (1S,2R,3'S)-3'-ethyl-1-methylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-ol is CC[C@@H]1O[C@]12CCc1ccccc1[C@]2(C)O.
What is the InChIKey of (1S,2R,3'S)-3'-ethyl-1-methylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-ol?
The InChIKey is PCXCDLXKPZZILI-MELADBBJSA-N. The full InChI is InChI=1S/C14H18O2/c1-3-12-14(16-12)9-8-10-6-4-5-7-11(10)13(14,2)15/h4-7,12,15H,3,8-9H2,1-2H3/t12-,13-,14+/m0/s1.
What are the key properties of (1S,2R,3'S)-3'-ethyl-1-methylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-ol?
(1S,2R,3'S)-3'-ethyl-1-methylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-ol has a molecular weight of 218.30 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3'S)-3'-ethyl-1-methylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-ol is sourced from PubChem (CID 102246788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).