(1S,6R,9R,12R)-9-methyl-12-phenylsulfanyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane

C17H22O3S — CID 10518754

IUPAC(1S,6R,9R,12R)-9-methyl-12-phenylsulfanyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
SMILESC[C@]12CC[C@H]3CCCC[C@@]3(OO1)[C@@H](Sc1ccccc1)O2
InChIInChI=1S/C17H22O3S/c1-16-12-10-13-7-5-6-11-17(13,20-19-16)15(18-16)21-14-8-3-2-4-9-14/h2-4,8-9,13,15H,5-7,10-12H2,1H3/t13-,15-,16-,17+/m1/s1
InChIKeyLHQDJZNNCDCEHO-DZUCGIPZSA-N
MW306.43 g/mol
LogP4.52
Rot. Bonds2

About (1S,6R,9R,12R)-9-methyl-12-phenylsulfanyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane

(1S,6R,9R,12R)-9-methyl-12-phenylsulfanyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane (PubChem CID 10518754) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is (1S,6R,9R,12R)-9-methyl-12-phenylsulfanyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane.

Molecular Properties

Compound Name(1S,6R,9R,12R)-9-methyl-12-phenylsulfanyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
PubChem CID10518754
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Name(1S,6R,9R,12R)-9-methyl-12-phenylsulfanyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
SMILESC[C@]12CC[C@H]3CCCC[C@@]3(OO1)[C@@H](Sc1ccccc1)O2
InChIInChI=1S/C17H22O3S/c1-16-12-10-13-7-5-6-11-17(13,20-19-16)15(18-16)21-14-8-3-2-4-9-14/h2-4,8-9,13,15H,5-7,10-12H2,1H3/t13-,15-,16-,17+/m1/s1
InChIKeyLHQDJZNNCDCEHO-DZUCGIPZSA-N
XLogP4.52
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(1S,6R,9R,12S)-12-(4-chlorophenyl)sulfanyl-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
CID 10640948
(1S,6R,9S,12R)-12-(4-chlorophenyl)sulfonyl-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
CID 10384692
2,2-dimethyl-3-phenylsulfanyloxirane
CID 87987628
2-phenylsulfanyl-1-oxaspiro[2.5]octane
CID 15576573
(3R,4aS,8aS)-4a-methyl-3-phenylsulfanyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
CID 134905809
(2-methylcyclohexyl)sulfanylbenzene
CID 13479841
(1S,6R,9S,12R)-9-(4-chlorophenyl)-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
CID 10734811
8a-phenyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene
CID 611743
(1S,3aS,6aS)-6a-cyclopentyl-1-phenylsulfanyl-1,2,3,4,5,6-hexahydropentalene-3a-carbaldehyde
CID 177465028
1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene
CID 54256382
4-[(1S,6R,9R,12R)-12-phenylmethoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-9-yl]benzoic acid
CID 10070131
4-[(1S,6R,9S,12S)-12-phenylmethoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-9-yl]benzoic acid
CID 11090879

Frequently Asked Questions

What is the IUPAC name of (1S,6R,9R,12R)-9-methyl-12-phenylsulfanyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane?
The IUPAC name of (1S,6R,9R,12R)-9-methyl-12-phenylsulfanyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane (CID 10518754) is (1S,6R,9R,12R)-9-methyl-12-phenylsulfanyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane.
What is the SMILES notation for (1S,6R,9R,12R)-9-methyl-12-phenylsulfanyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane?
The canonical SMILES for (1S,6R,9R,12R)-9-methyl-12-phenylsulfanyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane is C[C@]12CC[C@H]3CCCC[C@@]3(OO1)[C@@H](Sc1ccccc1)O2.
What is the InChIKey of (1S,6R,9R,12R)-9-methyl-12-phenylsulfanyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane?
The InChIKey is LHQDJZNNCDCEHO-DZUCGIPZSA-N. The full InChI is InChI=1S/C17H22O3S/c1-16-12-10-13-7-5-6-11-17(13,20-19-16)15(18-16)21-14-8-3-2-4-9-14/h2-4,8-9,13,15H,5-7,10-12H2,1H3/t13-,15-,16-,17+/m1/s1.
What are the key properties of (1S,6R,9R,12R)-9-methyl-12-phenylsulfanyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane?
(1S,6R,9R,12R)-9-methyl-12-phenylsulfanyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane has a molecular weight of 306.43 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,9R,12R)-9-methyl-12-phenylsulfanyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane is sourced from PubChem (CID 10518754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).