(2R,4S,8R,11S)-8-methyl-2,4-bis(3-phenylsulfanylpropyl)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecane

C31H44O2S2 — CID 14106308

IUPAC(2R,4S,8R,11S)-8-methyl-2,4-bis(3-phenylsulfanylpropyl)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecane
SMILESCC(C)[C@@H]1CC[C@@H](C)CC12O[C@H](CCCSc1ccccc1)C[C@H](CCCSc1ccccc1)O2
InChIInChI=1S/C31H44O2S2/c1-24(2)30-19-18-25(3)23-31(30)32-26(12-10-20-34-28-14-6-4-7-15-28)22-27(33-31)13-11-21-35-29-16-8-5-9-17-29/h4-9,14-17,24-27,30H,10-13,18-23H2,1-3H3/t25-,26-,27+,30+,31?/m1/s1
InChIKeyAWSJOQXTVMVRPB-ITYMSGGNSA-N
MW512.83 g/mol
LogP9.09
Rot. Bonds11

About (2R,4S,8R,11S)-8-methyl-2,4-bis(3-phenylsulfanylpropyl)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecane

(2R,4S,8R,11S)-8-methyl-2,4-bis(3-phenylsulfanylpropyl)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecane (PubChem CID 14106308) has the molecular formula C31H44O2S2 and a molecular weight of 512.83 g/mol. Its IUPAC name is (2R,4S,8R,11S)-8-methyl-2,4-bis(3-phenylsulfanylpropyl)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecane.

Molecular Properties

Compound Name(2R,4S,8R,11S)-8-methyl-2,4-bis(3-phenylsulfanylpropyl)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecane
PubChem CID14106308
Molecular FormulaC31H44O2S2
Molecular Weight512.83 g/mol
Exact Mass512.28
IUPAC Name(2R,4S,8R,11S)-8-methyl-2,4-bis(3-phenylsulfanylpropyl)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecane
SMILESCC(C)[C@@H]1CC[C@@H](C)CC12O[C@H](CCCSc1ccccc1)C[C@H](CCCSc1ccccc1)O2
InChIInChI=1S/C31H44O2S2/c1-24(2)30-19-18-25(3)23-31(30)32-26(12-10-20-34-28-14-6-4-7-15-28)22-27(33-31)13-11-21-35-29-16-8-5-9-17-29/h4-9,14-17,24-27,30H,10-13,18-23H2,1-3H3/t25-,26-,27+,30+,31?/m1/s1
InChIKeyAWSJOQXTVMVRPB-ITYMSGGNSA-N
XLogP9.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.83
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-[4-[4-(4-Ethylsulfanylphenyl)phenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118594230
4-[4-[4-[1-(2-Phenylsulfanylethoxy)ethoxy]cyclohexyl]hexan-2-yl]cyclohexan-1-ol
CID 58789618
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-phenylsulfanylacetate
CID 101925227
2,2-Dimethyl-5-(3-tritylsulfanylpropyl)-1,3-dioxane
CID 141018965
3,7-Dimethyl-2-[[4-(phenylsulfanylmethyl)cyclohexyl]methoxy]bicyclo[3.3.1]nonan-2-ol
CID 142199644
(3aR,4S,6S,7S,7aR)-7-benzyl-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;ethane
CID 144137699
(5-Methyl-2-propan-2-ylcyclohexyl) sulfate;triphenylsulfanium
CID 157196374
(5-Methyl-2-propan-2-ylcyclohexyl) 2-phenylsulfanylacetate
CID 176904323
(2S,4S,5R)-4-hexyl-2,5-dimethyl-6-phenylsulfanyl-1,3-dioxane
CID 10590946
(2S,4S,5S)-4-hexyl-2,5-dimethyl-6-phenylsulfanyl-1,3-dioxane
CID 10733630
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-phenylsulfanylacetate
CID 11101006
(4R,5R)-4-[bis(phenylsulfanyl)methyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one
CID 56849997

Frequently Asked Questions

What is the IUPAC name of (2R,4S,8R,11S)-8-methyl-2,4-bis(3-phenylsulfanylpropyl)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecane?
The IUPAC name of (2R,4S,8R,11S)-8-methyl-2,4-bis(3-phenylsulfanylpropyl)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecane (CID 14106308) is (2R,4S,8R,11S)-8-methyl-2,4-bis(3-phenylsulfanylpropyl)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecane.
What is the SMILES notation for (2R,4S,8R,11S)-8-methyl-2,4-bis(3-phenylsulfanylpropyl)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecane?
The canonical SMILES for (2R,4S,8R,11S)-8-methyl-2,4-bis(3-phenylsulfanylpropyl)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecane is CC(C)[C@@H]1CC[C@@H](C)CC12O[C@H](CCCSc1ccccc1)C[C@H](CCCSc1ccccc1)O2.
What is the InChIKey of (2R,4S,8R,11S)-8-methyl-2,4-bis(3-phenylsulfanylpropyl)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecane?
The InChIKey is AWSJOQXTVMVRPB-ITYMSGGNSA-N. The full InChI is InChI=1S/C31H44O2S2/c1-24(2)30-19-18-25(3)23-31(30)32-26(12-10-20-34-28-14-6-4-7-15-28)22-27(33-31)13-11-21-35-29-16-8-5-9-17-29/h4-9,14-17,24-27,30H,10-13,18-23H2,1-3H3/t25-,26-,27+,30+,31?/m1/s1.
What are the key properties of (2R,4S,8R,11S)-8-methyl-2,4-bis(3-phenylsulfanylpropyl)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecane?
(2R,4S,8R,11S)-8-methyl-2,4-bis(3-phenylsulfanylpropyl)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecane has a molecular weight of 512.83 g/mol, XLogP of 9.09, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,8R,11S)-8-methyl-2,4-bis(3-phenylsulfanylpropyl)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecane is sourced from PubChem (CID 14106308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).