[(2R,4aS,5S,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 2,2,2-trichloroethyl carbonate

C18H27Cl3O4 — CID 173134623

IUPAC[(2R,4aS,5S,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 2,2,2-trichloroethyl carbonate
SMILESCC1=C[C@@H]2[C@H](C(C)C)CC[C@@H](C)[C@]2(O)C[C@H]1OC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C18H27Cl3O4/c1-10(2)13-6-5-12(4)17(23)8-15(11(3)7-14(13)17)25-16(22)24-9-18(19,20)21/h7,10,12-15,23H,5-6,8-9H2,1-4H3/t12-,13+,14-,15-,17-/m1/s1
InChIKeyQKGJJXUMJTVUHS-JRBZFYFNSA-N
MW413.77 g/mol
LogP5.28
Rot. Bonds3

About [(2R,4aS,5S,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 2,2,2-trichloroethyl carbonate

[(2R,4aS,5S,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 2,2,2-trichloroethyl carbonate (PubChem CID 173134623) has the molecular formula C18H27Cl3O4 and a molecular weight of 413.77 g/mol. Its IUPAC name is [(2R,4aS,5S,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 2,2,2-trichloroethyl carbonate.

Molecular Properties

Compound Name[(2R,4aS,5S,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 2,2,2-trichloroethyl carbonate
PubChem CID173134623
Molecular FormulaC18H27Cl3O4
Molecular Weight413.77 g/mol
Exact Mass412.10
IUPAC Name[(2R,4aS,5S,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 2,2,2-trichloroethyl carbonate
SMILESCC1=C[C@@H]2[C@H](C(C)C)CC[C@@H](C)[C@]2(O)C[C@H]1OC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C18H27Cl3O4/c1-10(2)13-6-5-12(4)17(23)8-15(11(3)7-14(13)17)25-16(22)24-9-18(19,20)21/h7,10,12-15,23H,5-6,8-9H2,1-4H3/t12-,13+,14-,15-,17-/m1/s1
InChIKeyQKGJJXUMJTVUHS-JRBZFYFNSA-N
XLogP5.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.77
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,5S,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 2,2,2-trichloroethyl carbonate?
The IUPAC name of [(2R,4aS,5S,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 2,2,2-trichloroethyl carbonate (CID 173134623) is [(2R,4aS,5S,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 2,2,2-trichloroethyl carbonate.
What is the SMILES notation for [(2R,4aS,5S,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 2,2,2-trichloroethyl carbonate?
The canonical SMILES for [(2R,4aS,5S,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 2,2,2-trichloroethyl carbonate is CC1=C[C@@H]2[C@H](C(C)C)CC[C@@H](C)[C@]2(O)C[C@H]1OC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of [(2R,4aS,5S,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 2,2,2-trichloroethyl carbonate?
The InChIKey is QKGJJXUMJTVUHS-JRBZFYFNSA-N. The full InChI is InChI=1S/C18H27Cl3O4/c1-10(2)13-6-5-12(4)17(23)8-15(11(3)7-14(13)17)25-16(22)24-9-18(19,20)21/h7,10,12-15,23H,5-6,8-9H2,1-4H3/t12-,13+,14-,15-,17-/m1/s1.
What are the key properties of [(2R,4aS,5S,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 2,2,2-trichloroethyl carbonate?
[(2R,4aS,5S,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 2,2,2-trichloroethyl carbonate has a molecular weight of 413.77 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS,5S,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] 2,2,2-trichloroethyl carbonate is sourced from PubChem (CID 173134623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).