(1R,5S,8S)-8-(dimethoxymethyl)-3-phenylsulfanylbicyclo[3.2.1]oct-6-en-2-one

C17H20O3S — CID 11098752

IUPAC(1R,5S,8S)-8-(dimethoxymethyl)-3-phenylsulfanylbicyclo[3.2.1]oct-6-en-2-one
SMILESCOC(OC)[C@H]1[C@@H]2C=C[C@H]1C(=O)C(Sc1ccccc1)C2
InChIInChI=1S/C17H20O3S/c1-19-17(20-2)15-11-8-9-13(15)16(18)14(10-11)21-12-6-4-3-5-7-12/h3-9,11,13-15,17H,10H2,1-2H3/t11-,13-,14?,15+/m1/s1
InChIKeyKYXITLNAIKTEQL-IBEYCOPNSA-N
MW304.41 g/mol
LogP3.16
Rot. Bonds5

About (1R,5S,8S)-8-(dimethoxymethyl)-3-phenylsulfanylbicyclo[3.2.1]oct-6-en-2-one

(1R,5S,8S)-8-(dimethoxymethyl)-3-phenylsulfanylbicyclo[3.2.1]oct-6-en-2-one (PubChem CID 11098752) has the molecular formula C17H20O3S and a molecular weight of 304.41 g/mol. Its IUPAC name is (1R,5S,8S)-8-(dimethoxymethyl)-3-phenylsulfanylbicyclo[3.2.1]oct-6-en-2-one.

Molecular Properties

Compound Name(1R,5S,8S)-8-(dimethoxymethyl)-3-phenylsulfanylbicyclo[3.2.1]oct-6-en-2-one
PubChem CID11098752
Molecular FormulaC17H20O3S
Molecular Weight304.41 g/mol
Exact Mass304.11
IUPAC Name(1R,5S,8S)-8-(dimethoxymethyl)-3-phenylsulfanylbicyclo[3.2.1]oct-6-en-2-one
SMILESCOC(OC)[C@H]1[C@@H]2C=C[C@H]1C(=O)C(Sc1ccccc1)C2
InChIInChI=1S/C17H20O3S/c1-19-17(20-2)15-11-8-9-13(15)16(18)14(10-11)21-12-6-4-3-5-7-12/h3-9,11,13-15,17H,10H2,1-2H3/t11-,13-,14?,15+/m1/s1
InChIKeyKYXITLNAIKTEQL-IBEYCOPNSA-N
XLogP3.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,8S)-8-(dimethoxymethyl)-3-phenylsulfanylbicyclo[3.2.1]oct-6-en-2-one?
The IUPAC name of (1R,5S,8S)-8-(dimethoxymethyl)-3-phenylsulfanylbicyclo[3.2.1]oct-6-en-2-one (CID 11098752) is (1R,5S,8S)-8-(dimethoxymethyl)-3-phenylsulfanylbicyclo[3.2.1]oct-6-en-2-one.
What is the SMILES notation for (1R,5S,8S)-8-(dimethoxymethyl)-3-phenylsulfanylbicyclo[3.2.1]oct-6-en-2-one?
The canonical SMILES for (1R,5S,8S)-8-(dimethoxymethyl)-3-phenylsulfanylbicyclo[3.2.1]oct-6-en-2-one is COC(OC)[C@H]1[C@@H]2C=C[C@H]1C(=O)C(Sc1ccccc1)C2.
What is the InChIKey of (1R,5S,8S)-8-(dimethoxymethyl)-3-phenylsulfanylbicyclo[3.2.1]oct-6-en-2-one?
The InChIKey is KYXITLNAIKTEQL-IBEYCOPNSA-N. The full InChI is InChI=1S/C17H20O3S/c1-19-17(20-2)15-11-8-9-13(15)16(18)14(10-11)21-12-6-4-3-5-7-12/h3-9,11,13-15,17H,10H2,1-2H3/t11-,13-,14?,15+/m1/s1.
What are the key properties of (1R,5S,8S)-8-(dimethoxymethyl)-3-phenylsulfanylbicyclo[3.2.1]oct-6-en-2-one?
(1R,5S,8S)-8-(dimethoxymethyl)-3-phenylsulfanylbicyclo[3.2.1]oct-6-en-2-one has a molecular weight of 304.41 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,8S)-8-(dimethoxymethyl)-3-phenylsulfanylbicyclo[3.2.1]oct-6-en-2-one is sourced from PubChem (CID 11098752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).