(4S)-3,3-dimethyl-4-phenyloxane

C13H18O — CID 134961024

IUPAC(4S)-3,3-dimethyl-4-phenyloxane
SMILESCC1(C)COCC[C@H]1c1ccccc1
InChIInChI=1S/C13H18O/c1-13(2)10-14-9-8-12(13)11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3/t12-/m0/s1
InChIKeyGDGFJRXMWORCCM-LBPRGKRZSA-N
MW190.29 g/mol
LogP3.22
Rot. Bonds1

About (4S)-3,3-dimethyl-4-phenyloxane

(4S)-3,3-dimethyl-4-phenyloxane (PubChem CID 134961024) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is (4S)-3,3-dimethyl-4-phenyloxane.

Molecular Properties

Compound Name(4S)-3,3-dimethyl-4-phenyloxane
PubChem CID134961024
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name(4S)-3,3-dimethyl-4-phenyloxane
SMILESCC1(C)COCC[C@H]1c1ccccc1
InChIInChI=1S/C13H18O/c1-13(2)10-14-9-8-12(13)11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3/t12-/m0/s1
InChIKeyGDGFJRXMWORCCM-LBPRGKRZSA-N
XLogP3.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4S)-3,3-dimethyl-4-phenyloxane?
The IUPAC name of (4S)-3,3-dimethyl-4-phenyloxane (CID 134961024) is (4S)-3,3-dimethyl-4-phenyloxane.
What is the SMILES notation for (4S)-3,3-dimethyl-4-phenyloxane?
The canonical SMILES for (4S)-3,3-dimethyl-4-phenyloxane is CC1(C)COCC[C@H]1c1ccccc1.
What is the InChIKey of (4S)-3,3-dimethyl-4-phenyloxane?
The InChIKey is GDGFJRXMWORCCM-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18O/c1-13(2)10-14-9-8-12(13)11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3/t12-/m0/s1.
What are the key properties of (4S)-3,3-dimethyl-4-phenyloxane?
(4S)-3,3-dimethyl-4-phenyloxane has a molecular weight of 190.29 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3,3-dimethyl-4-phenyloxane is sourced from PubChem (CID 134961024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).