(3S,5S,9R,12R)-12-(2-hydroxypropan-2-yl)-5,9-dimethyl-3-oxo-2,4-dioxa-3λ4-thiatricyclo[7.3.1.05,13]tridecan-8-one

C15H24O5S — CID 146034632

IUPAC(3S,5S,9R,12R)-12-(2-hydroxypropan-2-yl)-5,9-dimethyl-3-oxo-2,4-dioxa-3λ4-thiatricyclo[7.3.1.05,13]tridecan-8-one
SMILESCC(C)(O)[C@@H]1CC[C@@]2(C)C(=O)CC[C@]3(C)O[S@@](=O)OC1C23
InChIInChI=1S/C15H24O5S/c1-13(2,17)9-5-7-14(3)10(16)6-8-15(4)12(14)11(9)19-21(18)20-15/h9,11-12,17H,5-8H2,1-4H3/t9-,11?,12?,14+,15+,21+/m1/s1
InChIKeySAXYOAXJMXUMCG-ABYZMWMUSA-N
MW316.42 g/mol
LogP1.91
Rot. Bonds1

About (3S,5S,9R,12R)-12-(2-hydroxypropan-2-yl)-5,9-dimethyl-3-oxo-2,4-dioxa-3λ4-thiatricyclo[7.3.1.05,13]tridecan-8-one

(3S,5S,9R,12R)-12-(2-hydroxypropan-2-yl)-5,9-dimethyl-3-oxo-2,4-dioxa-3λ4-thiatricyclo[7.3.1.05,13]tridecan-8-one (PubChem CID 146034632) has the molecular formula C15H24O5S and a molecular weight of 316.42 g/mol. Its IUPAC name is (3S,5S,9R,12R)-12-(2-hydroxypropan-2-yl)-5,9-dimethyl-3-oxo-2,4-dioxa-3λ4-thiatricyclo[7.3.1.05,13]tridecan-8-one.

Molecular Properties

Compound Name(3S,5S,9R,12R)-12-(2-hydroxypropan-2-yl)-5,9-dimethyl-3-oxo-2,4-dioxa-3λ4-thiatricyclo[7.3.1.05,13]tridecan-8-one
PubChem CID146034632
Molecular FormulaC15H24O5S
Molecular Weight316.42 g/mol
Exact Mass316.13
IUPAC Name(3S,5S,9R,12R)-12-(2-hydroxypropan-2-yl)-5,9-dimethyl-3-oxo-2,4-dioxa-3λ4-thiatricyclo[7.3.1.05,13]tridecan-8-one
SMILESCC(C)(O)[C@@H]1CC[C@@]2(C)C(=O)CC[C@]3(C)O[S@@](=O)OC1C23
InChIInChI=1S/C15H24O5S/c1-13(2,17)9-5-7-14(3)10(16)6-8-15(4)12(14)11(9)19-21(18)20-15/h9,11-12,17H,5-8H2,1-4H3/t9-,11?,12?,14+,15+,21+/m1/s1
InChIKeySAXYOAXJMXUMCG-ABYZMWMUSA-N
XLogP1.91
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,5S,9R,12R)-12-(2-hydroxypropan-2-yl)-5,9-dimethyl-3-oxo-2,4-dioxa-3λ4-thiatricyclo[7.3.1.05,13]tridecan-8-one with MolForge

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Related Compounds

(4S,5R,6R,8aR)-6-[(2S)-1,2-dihydroxypropan-2-yl]-4,5-dihydroxy-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 102271409
(1S,5R,6S)-6-(2-hydroxypropan-2-yl)-1-methyl-2-oxabicyclo[3.3.1]nonan-3-one
CID 805050
(7aS)-4,7a-dimethyl-5-(2-methylbutan-2-yl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 155461129
4-(2-hydroxypropan-2-yl)-5-methyloxolan-2-one
CID 20652083
(1R,3S,4aS,6aS,10aS,10bR)-1-hydroxy-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-1,2,3,4a,5,6,8,9,10,10a-decahydrobenzo[f]chromen-7-one
CID 102136680
(1aR,4aS,7S,7aS,7bS)-7-hydroxy-1,1,4a,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-4-one
CID 7099861
(4S,4aS,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,7,8-hexahydronaphthalen-1-one
CID 164628195
tert-butyl (1R,2R,3S,6R,7S,8R)-8-methyl-11-oxo-12-oxatetracyclo[6.3.1.13,6.02,7]tridecane-1-carboxylate
CID 177465864
(1S,4R,8S)-4,8-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,9-dione
CID 177420299
(8R,9S,10R,14R,17S)-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-2,5,6,7,8,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 90470337
(5R,8R,9S,10R,13R,14R,17S)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-2,5,6,7,8,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124928693
(5R,8R,9S,10R,13S,14R,17S)-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-2,5,6,7,8,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124522754

Frequently Asked Questions

What is the IUPAC name of (3S,5S,9R,12R)-12-(2-hydroxypropan-2-yl)-5,9-dimethyl-3-oxo-2,4-dioxa-3λ4-thiatricyclo[7.3.1.05,13]tridecan-8-one?
The IUPAC name of (3S,5S,9R,12R)-12-(2-hydroxypropan-2-yl)-5,9-dimethyl-3-oxo-2,4-dioxa-3λ4-thiatricyclo[7.3.1.05,13]tridecan-8-one (CID 146034632) is (3S,5S,9R,12R)-12-(2-hydroxypropan-2-yl)-5,9-dimethyl-3-oxo-2,4-dioxa-3λ4-thiatricyclo[7.3.1.05,13]tridecan-8-one.
What is the SMILES notation for (3S,5S,9R,12R)-12-(2-hydroxypropan-2-yl)-5,9-dimethyl-3-oxo-2,4-dioxa-3λ4-thiatricyclo[7.3.1.05,13]tridecan-8-one?
The canonical SMILES for (3S,5S,9R,12R)-12-(2-hydroxypropan-2-yl)-5,9-dimethyl-3-oxo-2,4-dioxa-3λ4-thiatricyclo[7.3.1.05,13]tridecan-8-one is CC(C)(O)[C@@H]1CC[C@@]2(C)C(=O)CC[C@]3(C)O[S@@](=O)OC1C23.
What is the InChIKey of (3S,5S,9R,12R)-12-(2-hydroxypropan-2-yl)-5,9-dimethyl-3-oxo-2,4-dioxa-3λ4-thiatricyclo[7.3.1.05,13]tridecan-8-one?
The InChIKey is SAXYOAXJMXUMCG-ABYZMWMUSA-N. The full InChI is InChI=1S/C15H24O5S/c1-13(2,17)9-5-7-14(3)10(16)6-8-15(4)12(14)11(9)19-21(18)20-15/h9,11-12,17H,5-8H2,1-4H3/t9-,11?,12?,14+,15+,21+/m1/s1.
What are the key properties of (3S,5S,9R,12R)-12-(2-hydroxypropan-2-yl)-5,9-dimethyl-3-oxo-2,4-dioxa-3λ4-thiatricyclo[7.3.1.05,13]tridecan-8-one?
(3S,5S,9R,12R)-12-(2-hydroxypropan-2-yl)-5,9-dimethyl-3-oxo-2,4-dioxa-3λ4-thiatricyclo[7.3.1.05,13]tridecan-8-one has a molecular weight of 316.42 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,9R,12R)-12-(2-hydroxypropan-2-yl)-5,9-dimethyl-3-oxo-2,4-dioxa-3λ4-thiatricyclo[7.3.1.05,13]tridecan-8-one is sourced from PubChem (CID 146034632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).