(1S,2S,5S,6S,8S,9R,11S)-5-isothiocyanato-5,9-dimethyl-2-propan-2-yl-10-oxatricyclo[6.2.1.01,6]undecane-9,11-diol

C16H25NO3S — CID 163028802

IUPAC(1S,2S,5S,6S,8S,9R,11S)-5-isothiocyanato-5,9-dimethyl-2-propan-2-yl-10-oxatricyclo[6.2.1.01,6]undecane-9,11-diol
SMILESCC(C)[C@@H]1CC[C@](C)(N=C=S)[C@@H]2C[C@H]3[C@H](O)[C@@]21O[C@@]3(C)O
InChIInChI=1S/C16H25NO3S/c1-9(2)10-5-6-14(3,17-8-21)12-7-11-13(18)16(10,12)20-15(11,4)19/h9-13,18-19H,5-7H2,1-4H3/t10-,11-,12-,13-,14-,15+,16-/m0/s1
InChIKeyAPGMRVREUPWQPH-ZNHNDWKLSA-N
MW311.45 g/mol
LogP2.39
Rot. Bonds2

About (1S,2S,5S,6S,8S,9R,11S)-5-isothiocyanato-5,9-dimethyl-2-propan-2-yl-10-oxatricyclo[6.2.1.01,6]undecane-9,11-diol

(1S,2S,5S,6S,8S,9R,11S)-5-isothiocyanato-5,9-dimethyl-2-propan-2-yl-10-oxatricyclo[6.2.1.01,6]undecane-9,11-diol (PubChem CID 163028802) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is (1S,2S,5S,6S,8S,9R,11S)-5-isothiocyanato-5,9-dimethyl-2-propan-2-yl-10-oxatricyclo[6.2.1.01,6]undecane-9,11-diol.

Molecular Properties

Compound Name(1S,2S,5S,6S,8S,9R,11S)-5-isothiocyanato-5,9-dimethyl-2-propan-2-yl-10-oxatricyclo[6.2.1.01,6]undecane-9,11-diol
PubChem CID163028802
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name(1S,2S,5S,6S,8S,9R,11S)-5-isothiocyanato-5,9-dimethyl-2-propan-2-yl-10-oxatricyclo[6.2.1.01,6]undecane-9,11-diol
SMILESCC(C)[C@@H]1CC[C@](C)(N=C=S)[C@@H]2C[C@H]3[C@H](O)[C@@]21O[C@@]3(C)O
InChIInChI=1S/C16H25NO3S/c1-9(2)10-5-6-14(3,17-8-21)12-7-11-13(18)16(10,12)20-15(11,4)19/h9-13,18-19H,5-7H2,1-4H3/t10-,11-,12-,13-,14-,15+,16-/m0/s1
InChIKeyAPGMRVREUPWQPH-ZNHNDWKLSA-N
XLogP2.39
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (1S,2S,5S,6S,8S,9R,11S)-5-isothiocyanato-5,9-dimethyl-2-propan-2-yl-10-oxatricyclo[6.2.1.01,6]undecane-9,11-diol with MolForge

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Related Compounds

(1S,4S,4aS,8aS)-4-isothiocyanato-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
CID 100637115
8-isothiocyanato-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
CID 56661048
(1S,2S,4aR,5S,8R,8aR)-8-[(2S,5R)-5-chloro-2,6,6-trimethyloxan-2-yl]-1,5-diisothiocyanato-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol
CID 101147909
(1S,2S,4aR,5R,8R,8aR)-8-[(2S,5R)-5-chloro-2,6,6-trimethyloxan-2-yl]-1,5-diisothiocyanato-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol
CID 10790003
(2R,5R,6S,8R)-2-isothiocyanato-2,8-dimethyl-5-propan-2-yltricyclo[4.3.1.03,8]decane
CID 163107294
(1S,2S,3R)-1,2-dimethyl-2-(methylamino)-3-propan-2-ylcyclopentan-1-ol
CID 7106968
[(1R,2R,4aS,5S,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-2-hydroxy-5-isothiocyanato-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-methanidylazanium
CID 163147752
cis-(1R,2R)-1-methyl-2-propan-2-ylcyclopentan-1-ol
CID 158874958
trans-(1S,2R)-2-propan-2-yl-1-(trifluoromethyl)cyclobutan-1-ol
CID 146559803
2-propan-2-yl-1-(trifluoromethyl)cyclobutan-1-ol
CID 153486221
1,1-dimethyl-2-propan-2-ylcyclopentane
CID 23384810
1,2-di(propan-2-yl)cyclohexane-1,4-diol
CID 174428698

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,6S,8S,9R,11S)-5-isothiocyanato-5,9-dimethyl-2-propan-2-yl-10-oxatricyclo[6.2.1.01,6]undecane-9,11-diol?
The IUPAC name of (1S,2S,5S,6S,8S,9R,11S)-5-isothiocyanato-5,9-dimethyl-2-propan-2-yl-10-oxatricyclo[6.2.1.01,6]undecane-9,11-diol (CID 163028802) is (1S,2S,5S,6S,8S,9R,11S)-5-isothiocyanato-5,9-dimethyl-2-propan-2-yl-10-oxatricyclo[6.2.1.01,6]undecane-9,11-diol.
What is the SMILES notation for (1S,2S,5S,6S,8S,9R,11S)-5-isothiocyanato-5,9-dimethyl-2-propan-2-yl-10-oxatricyclo[6.2.1.01,6]undecane-9,11-diol?
The canonical SMILES for (1S,2S,5S,6S,8S,9R,11S)-5-isothiocyanato-5,9-dimethyl-2-propan-2-yl-10-oxatricyclo[6.2.1.01,6]undecane-9,11-diol is CC(C)[C@@H]1CC[C@](C)(N=C=S)[C@@H]2C[C@H]3[C@H](O)[C@@]21O[C@@]3(C)O.
What is the InChIKey of (1S,2S,5S,6S,8S,9R,11S)-5-isothiocyanato-5,9-dimethyl-2-propan-2-yl-10-oxatricyclo[6.2.1.01,6]undecane-9,11-diol?
The InChIKey is APGMRVREUPWQPH-ZNHNDWKLSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-9(2)10-5-6-14(3,17-8-21)12-7-11-13(18)16(10,12)20-15(11,4)19/h9-13,18-19H,5-7H2,1-4H3/t10-,11-,12-,13-,14-,15+,16-/m0/s1.
What are the key properties of (1S,2S,5S,6S,8S,9R,11S)-5-isothiocyanato-5,9-dimethyl-2-propan-2-yl-10-oxatricyclo[6.2.1.01,6]undecane-9,11-diol?
(1S,2S,5S,6S,8S,9R,11S)-5-isothiocyanato-5,9-dimethyl-2-propan-2-yl-10-oxatricyclo[6.2.1.01,6]undecane-9,11-diol has a molecular weight of 311.45 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,6S,8S,9R,11S)-5-isothiocyanato-5,9-dimethyl-2-propan-2-yl-10-oxatricyclo[6.2.1.01,6]undecane-9,11-diol is sourced from PubChem (CID 163028802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).