(1R,2R,4aS,5S,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-5-isocyano-1-isothiocyanato-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol

C22H33ClN2O2S — CID 57387027

IUPAC(1R,2R,4aS,5S,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-5-isocyano-1-isothiocyanato-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol
SMILES[C-]#[N+][C@@]1(C)CC[C@H]([C@@]2(C)CC[C@H](Cl)C(C)(C)O2)[C@H]2[C@@H](N=C=S)[C@](C)(O)CC[C@@H]21
InChIInChI=1S/C22H33ClN2O2S/c1-19(2)16(23)9-12-22(5,27-19)15-7-10-20(3,24-6)14-8-11-21(4,26)18(17(14)15)25-13-28/h14-18,26H,7-12H2,1-5H3/t14-,15-,16-,17-,18+,20-,21+,22+/m0/s1
InChIKeyCIABNVZZHQIWMQ-QJUHQHJTSA-N
MW425.04 g/mol
LogP5.28
Rot. Bonds2

About (1R,2R,4aS,5S,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-5-isocyano-1-isothiocyanato-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol

(1R,2R,4aS,5S,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-5-isocyano-1-isothiocyanato-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol (PubChem CID 57387027) has the molecular formula C22H33ClN2O2S and a molecular weight of 425.04 g/mol. Its IUPAC name is (1R,2R,4aS,5S,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-5-isocyano-1-isothiocyanato-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol.

Molecular Properties

Compound Name(1R,2R,4aS,5S,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-5-isocyano-1-isothiocyanato-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol
PubChem CID57387027
Molecular FormulaC22H33ClN2O2S
Molecular Weight425.04 g/mol
Exact Mass424.20
IUPAC Name(1R,2R,4aS,5S,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-5-isocyano-1-isothiocyanato-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol
SMILES[C-]#[N+][C@@]1(C)CC[C@H]([C@@]2(C)CC[C@H](Cl)C(C)(C)O2)[C@H]2[C@@H](N=C=S)[C@](C)(O)CC[C@@H]21
InChIInChI=1S/C22H33ClN2O2S/c1-19(2)16(23)9-12-22(5,27-19)15-7-10-20(3,24-6)14-8-11-21(4,26)18(17(14)15)25-13-28/h14-18,26H,7-12H2,1-5H3/t14-,15-,16-,17-,18+,20-,21+,22+/m0/s1
InChIKeyCIABNVZZHQIWMQ-QJUHQHJTSA-N
XLogP5.28
TPSA46.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.04
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,4aS,5S,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-5-isocyano-1-isothiocyanato-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4aS,5S,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-5-isocyano-1-isothiocyanato-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol?
The IUPAC name of (1R,2R,4aS,5S,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-5-isocyano-1-isothiocyanato-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol (CID 57387027) is (1R,2R,4aS,5S,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-5-isocyano-1-isothiocyanato-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol.
What is the SMILES notation for (1R,2R,4aS,5S,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-5-isocyano-1-isothiocyanato-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol?
The canonical SMILES for (1R,2R,4aS,5S,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-5-isocyano-1-isothiocyanato-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol is [C-]#[N+][C@@]1(C)CC[C@H]([C@@]2(C)CC[C@H](Cl)C(C)(C)O2)[C@H]2[C@@H](N=C=S)[C@](C)(O)CC[C@@H]21.
What is the InChIKey of (1R,2R,4aS,5S,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-5-isocyano-1-isothiocyanato-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol?
The InChIKey is CIABNVZZHQIWMQ-QJUHQHJTSA-N. The full InChI is InChI=1S/C22H33ClN2O2S/c1-19(2)16(23)9-12-22(5,27-19)15-7-10-20(3,24-6)14-8-11-21(4,26)18(17(14)15)25-13-28/h14-18,26H,7-12H2,1-5H3/t14-,15-,16-,17-,18+,20-,21+,22+/m0/s1.
What are the key properties of (1R,2R,4aS,5S,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-5-isocyano-1-isothiocyanato-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol?
(1R,2R,4aS,5S,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-5-isocyano-1-isothiocyanato-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol has a molecular weight of 425.04 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4aS,5S,8S,8aS)-8-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-5-isocyano-1-isothiocyanato-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol is sourced from PubChem (CID 57387027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).