(1R,4S,8R,9S,10R,12R)-9,10,12-trimethyl-9-(2-phenylsulfanylethyl)-2-oxatricyclo[6.3.1.04,12]dodecan-1-ol

C22H32O2S — CID 11046615

IUPAC(1R,4S,8R,9S,10R,12R)-9,10,12-trimethyl-9-(2-phenylsulfanylethyl)-2-oxatricyclo[6.3.1.04,12]dodecan-1-ol
SMILESC[C@@H]1C[C@@]2(O)OC[C@H]3CCC[C@H]([C@@]1(C)CCSc1ccccc1)[C@]32C
InChIInChI=1S/C22H32O2S/c1-16-14-22(23)21(3)17(15-24-22)8-7-11-19(21)20(16,2)12-13-25-18-9-5-4-6-10-18/h4-6,9-10,16-17,19,23H,7-8,11-15H2,1-3H3/t16-,17-,19-,20+,21+,22-/m1/s1
InChIKeyHNHQKAYUBNCSLX-KTPWBMAYSA-N
MW360.56 g/mol
LogP5.36
Rot. Bonds4

About (1R,4S,8R,9S,10R,12R)-9,10,12-trimethyl-9-(2-phenylsulfanylethyl)-2-oxatricyclo[6.3.1.04,12]dodecan-1-ol

(1R,4S,8R,9S,10R,12R)-9,10,12-trimethyl-9-(2-phenylsulfanylethyl)-2-oxatricyclo[6.3.1.04,12]dodecan-1-ol (PubChem CID 11046615) has the molecular formula C22H32O2S and a molecular weight of 360.56 g/mol. Its IUPAC name is (1R,4S,8R,9S,10R,12R)-9,10,12-trimethyl-9-(2-phenylsulfanylethyl)-2-oxatricyclo[6.3.1.04,12]dodecan-1-ol.

Molecular Properties

Compound Name(1R,4S,8R,9S,10R,12R)-9,10,12-trimethyl-9-(2-phenylsulfanylethyl)-2-oxatricyclo[6.3.1.04,12]dodecan-1-ol
PubChem CID11046615
Molecular FormulaC22H32O2S
Molecular Weight360.56 g/mol
Exact Mass360.21
IUPAC Name(1R,4S,8R,9S,10R,12R)-9,10,12-trimethyl-9-(2-phenylsulfanylethyl)-2-oxatricyclo[6.3.1.04,12]dodecan-1-ol
SMILESC[C@@H]1C[C@@]2(O)OC[C@H]3CCC[C@H]([C@@]1(C)CCSc1ccccc1)[C@]32C
InChIInChI=1S/C22H32O2S/c1-16-14-22(23)21(3)17(15-24-22)8-7-11-19(21)20(16,2)12-13-25-18-9-5-4-6-10-18/h4-6,9-10,16-17,19,23H,7-8,11-15H2,1-3H3/t16-,17-,19-,20+,21+,22-/m1/s1
InChIKeyHNHQKAYUBNCSLX-KTPWBMAYSA-N
XLogP5.36
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.56
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,4S,8R,9S,10R,12R)-9,10,12-trimethyl-9-(2-phenylsulfanylethyl)-2-oxatricyclo[6.3.1.04,12]dodecan-1-ol with MolForge

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Related Compounds

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CID 11038571
(3S,5R,10S,13R,17R)-17-[(2S)-1-(benzenesulfinyl)propan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 20666096
(3S,5R,10S,13R,17R)-3-(1-ethoxyethoxy)-4,4,10,13-tetramethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene
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(3S,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
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(3S,5R,10S,13R,17R)-17-[1-(benzenesulfinyl)propan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
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(1S,2S,5R,6R,9S,10R,13S,15R,18S,20S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-18-(phenylsulfanylmethyl)-16,17-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-15-ol
CID 10507247
(1S,2R,4S,7R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-4-(phenylsulfanylmethyl)-5,6-dioxatetracyclo[8.7.0.02,7.011,15]heptadecan-7-ol
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Frequently Asked Questions

What is the IUPAC name of (1R,4S,8R,9S,10R,12R)-9,10,12-trimethyl-9-(2-phenylsulfanylethyl)-2-oxatricyclo[6.3.1.04,12]dodecan-1-ol?
The IUPAC name of (1R,4S,8R,9S,10R,12R)-9,10,12-trimethyl-9-(2-phenylsulfanylethyl)-2-oxatricyclo[6.3.1.04,12]dodecan-1-ol (CID 11046615) is (1R,4S,8R,9S,10R,12R)-9,10,12-trimethyl-9-(2-phenylsulfanylethyl)-2-oxatricyclo[6.3.1.04,12]dodecan-1-ol.
What is the SMILES notation for (1R,4S,8R,9S,10R,12R)-9,10,12-trimethyl-9-(2-phenylsulfanylethyl)-2-oxatricyclo[6.3.1.04,12]dodecan-1-ol?
The canonical SMILES for (1R,4S,8R,9S,10R,12R)-9,10,12-trimethyl-9-(2-phenylsulfanylethyl)-2-oxatricyclo[6.3.1.04,12]dodecan-1-ol is C[C@@H]1C[C@@]2(O)OC[C@H]3CCC[C@H]([C@@]1(C)CCSc1ccccc1)[C@]32C.
What is the InChIKey of (1R,4S,8R,9S,10R,12R)-9,10,12-trimethyl-9-(2-phenylsulfanylethyl)-2-oxatricyclo[6.3.1.04,12]dodecan-1-ol?
The InChIKey is HNHQKAYUBNCSLX-KTPWBMAYSA-N. The full InChI is InChI=1S/C22H32O2S/c1-16-14-22(23)21(3)17(15-24-22)8-7-11-19(21)20(16,2)12-13-25-18-9-5-4-6-10-18/h4-6,9-10,16-17,19,23H,7-8,11-15H2,1-3H3/t16-,17-,19-,20+,21+,22-/m1/s1.
What are the key properties of (1R,4S,8R,9S,10R,12R)-9,10,12-trimethyl-9-(2-phenylsulfanylethyl)-2-oxatricyclo[6.3.1.04,12]dodecan-1-ol?
(1R,4S,8R,9S,10R,12R)-9,10,12-trimethyl-9-(2-phenylsulfanylethyl)-2-oxatricyclo[6.3.1.04,12]dodecan-1-ol has a molecular weight of 360.56 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,8R,9S,10R,12R)-9,10,12-trimethyl-9-(2-phenylsulfanylethyl)-2-oxatricyclo[6.3.1.04,12]dodecan-1-ol is sourced from PubChem (CID 11046615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).