(2S,3'R)-3'-propylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one

C14H16O2 — CID 134964852

IUPAC(2S,3'R)-3'-propylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
SMILESCCC[C@H]1O[C@@]12CCc1ccccc1C2=O
InChIInChI=1S/C14H16O2/c1-2-5-12-14(16-12)9-8-10-6-3-4-7-11(10)13(14)15/h3-4,6-7,12H,2,5,8-9H2,1H3/t12-,14+/m1/s1
InChIKeyYMQGZSGYHKKAAO-OCCSQVGLSA-N
MW216.28 g/mol
LogP2.75
Rot. Bonds2

About (2S,3'R)-3'-propylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one

(2S,3'R)-3'-propylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one (PubChem CID 134964852) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is (2S,3'R)-3'-propylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one.

Molecular Properties

Compound Name(2S,3'R)-3'-propylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
PubChem CID134964852
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name(2S,3'R)-3'-propylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
SMILESCCC[C@H]1O[C@@]12CCc1ccccc1C2=O
InChIInChI=1S/C14H16O2/c1-2-5-12-14(16-12)9-8-10-6-3-4-7-11(10)13(14)15/h3-4,6-7,12H,2,5,8-9H2,1H3/t12-,14+/m1/s1
InChIKeyYMQGZSGYHKKAAO-OCCSQVGLSA-N
XLogP2.75
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3'R)-3'-propylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one?
The IUPAC name of (2S,3'R)-3'-propylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one (CID 134964852) is (2S,3'R)-3'-propylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one.
What is the SMILES notation for (2S,3'R)-3'-propylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one?
The canonical SMILES for (2S,3'R)-3'-propylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one is CCC[C@H]1O[C@@]12CCc1ccccc1C2=O.
What is the InChIKey of (2S,3'R)-3'-propylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one?
The InChIKey is YMQGZSGYHKKAAO-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H16O2/c1-2-5-12-14(16-12)9-8-10-6-3-4-7-11(10)13(14)15/h3-4,6-7,12H,2,5,8-9H2,1H3/t12-,14+/m1/s1.
What are the key properties of (2S,3'R)-3'-propylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one?
(2S,3'R)-3'-propylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one has a molecular weight of 216.28 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3'R)-3'-propylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one is sourced from PubChem (CID 134964852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).