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

C17H26F2O3 — CID 173134205

IUPAC[(2R,4aS,5R,8R,8aR)-5-(1,1-difluoropropan-2-yl)-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(O)[C@H](C)CC[C@@H](C(C)C(F)F)[C@H]2C=C1C
InChIInChI=1S/C17H26F2O3/c1-9-7-14-13(11(3)16(18)19)6-5-10(2)17(14,21)8-15(9)22-12(4)20/h7,10-11,13-16,21H,5-6,8H2,1-4H3/t10-,11?,13+,14-,15-,17-/m1/s1
InChIKeyGQOIPKCJSJSFJQ-IXOWYEFMSA-N
MW316.39 g/mol
LogP3.56
Rot. Bonds3

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

[(2R,4aS,5R,8R,8aR)-5-(1,1-difluoropropan-2-yl)-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate (PubChem CID 173134205) has the molecular formula C17H26F2O3 and a molecular weight of 316.39 g/mol. Its IUPAC name is [(2R,4aS,5R,8R,8aR)-5-(1,1-difluoropropan-2-yl)-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(2R,4aS,5R,8R,8aR)-5-(1,1-difluoropropan-2-yl)-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
PubChem CID173134205
Molecular FormulaC17H26F2O3
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Name[(2R,4aS,5R,8R,8aR)-5-(1,1-difluoropropan-2-yl)-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(O)[C@H](C)CC[C@@H](C(C)C(F)F)[C@H]2C=C1C
InChIInChI=1S/C17H26F2O3/c1-9-7-14-13(11(3)16(18)19)6-5-10(2)17(14,21)8-15(9)22-12(4)20/h7,10-11,13-16,21H,5-6,8H2,1-4H3/t10-,11?,13+,14-,15-,17-/m1/s1
InChIKeyGQOIPKCJSJSFJQ-IXOWYEFMSA-N
XLogP3.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,5R,8R,8aR)-5-(1,1-difluoropropan-2-yl)-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate?
The IUPAC name of [(2R,4aS,5R,8R,8aR)-5-(1,1-difluoropropan-2-yl)-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate (CID 173134205) is [(2R,4aS,5R,8R,8aR)-5-(1,1-difluoropropan-2-yl)-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate.
What is the SMILES notation for [(2R,4aS,5R,8R,8aR)-5-(1,1-difluoropropan-2-yl)-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate?
The canonical SMILES for [(2R,4aS,5R,8R,8aR)-5-(1,1-difluoropropan-2-yl)-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate is CC(=O)O[C@@H]1C[C@@]2(O)[C@H](C)CC[C@@H](C(C)C(F)F)[C@H]2C=C1C.
What is the InChIKey of [(2R,4aS,5R,8R,8aR)-5-(1,1-difluoropropan-2-yl)-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate?
The InChIKey is GQOIPKCJSJSFJQ-IXOWYEFMSA-N. The full InChI is InChI=1S/C17H26F2O3/c1-9-7-14-13(11(3)16(18)19)6-5-10(2)17(14,21)8-15(9)22-12(4)20/h7,10-11,13-16,21H,5-6,8H2,1-4H3/t10-,11?,13+,14-,15-,17-/m1/s1.
What are the key properties of [(2R,4aS,5R,8R,8aR)-5-(1,1-difluoropropan-2-yl)-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate?
[(2R,4aS,5R,8R,8aR)-5-(1,1-difluoropropan-2-yl)-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate has a molecular weight of 316.39 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS,5R,8R,8aR)-5-(1,1-difluoropropan-2-yl)-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate is sourced from PubChem (CID 173134205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).