(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

C22H33ClN2O2S2 — CID 10790003

IUPAC(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
SMILESCC1(C)O[C@](C)([C@@H]2CC[C@@](C)(N=C=S)[C@@H]3CC[C@](C)(O)[C@@H](N=C=S)[C@H]32)CC[C@H]1Cl
InChIInChI=1S/C22H33ClN2O2S2/c1-19(2)16(23)8-11-22(5,27-19)15-6-9-20(3,25-13-29)14-7-10-21(4,26)18(17(14)15)24-12-28/h14-18,26H,6-11H2,1-5H3/t14-,15-,16-,17-,18+,20-,21+,22+/m1/s1
InChIKeyMSRJKIPSWOKGIA-CGYKTZFGSA-N
MW457.11 g/mol
LogP5.46
Rot. Bonds3

About (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

(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 (PubChem CID 10790003) has the molecular formula C22H33ClN2O2S2 and a molecular weight of 457.11 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10790003
Molecular FormulaC22H33ClN2O2S2
Molecular Weight457.11 g/mol
Exact Mass456.17
IUPAC Name(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
SMILESCC1(C)O[C@](C)([C@@H]2CC[C@@](C)(N=C=S)[C@@H]3CC[C@](C)(O)[C@@H](N=C=S)[C@H]32)CC[C@H]1Cl
InChIInChI=1S/C22H33ClN2O2S2/c1-19(2)16(23)8-11-22(5,27-19)15-6-9-20(3,25-13-29)14-7-10-21(4,26)18(17(14)15)24-12-28/h14-18,26H,6-11H2,1-5H3/t14-,15-,16-,17-,18+,20-,21+,22+/m1/s1
InChIKeyMSRJKIPSWOKGIA-CGYKTZFGSA-N
XLogP5.46
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.11
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@](C)([C@@H]2CC[C@@](C)(N=C=S)[C@@H]3CC[C@](C)(O)[C@@H](N=C=S)[C@H]32)CC[C@H]1Cl.
What is the InChIKey of (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?
The InChIKey is MSRJKIPSWOKGIA-CGYKTZFGSA-N. The full InChI is InChI=1S/C22H33ClN2O2S2/c1-19(2)16(23)8-11-22(5,27-19)15-6-9-20(3,25-13-29)14-7-10-21(4,26)18(17(14)15)24-12-28/h14-18,26H,6-11H2,1-5H3/t14-,15-,16-,17-,18+,20-,21+,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 457.11 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10790003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).