[(1S,2R,4aS,5R,8S,8aS)-5-(1,1-difluoroprop-1-en-2-yl)-1,8a-dihydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate

C17H24F2O4 — CID 69058271

IUPAC[(1S,2R,4aS,5R,8S,8aS)-5-(1,1-difluoroprop-1-en-2-yl)-1,8a-dihydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
SMILESCC(=O)O[C@@H]1C(C)=C[C@H]2[C@H](C(C)=C(F)F)CC[C@H](C)[C@@]2(O)[C@H]1O
InChIInChI=1S/C17H24F2O4/c1-8-7-13-12(10(3)16(18)19)6-5-9(2)17(13,22)15(21)14(8)23-11(4)20/h7,9,12-15,21-22H,5-6H2,1-4H3/t9-,12-,13-,14+,15-,17-/m0/s1
InChIKeyFUQUGQYUCBQWOD-UMKYSNGMSA-N
MW330.37 g/mol
LogP2.80
Rot. Bonds2

About [(1S,2R,4aS,5R,8S,8aS)-5-(1,1-difluoroprop-1-en-2-yl)-1,8a-dihydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate

[(1S,2R,4aS,5R,8S,8aS)-5-(1,1-difluoroprop-1-en-2-yl)-1,8a-dihydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate (PubChem CID 69058271) has the molecular formula C17H24F2O4 and a molecular weight of 330.37 g/mol. Its IUPAC name is [(1S,2R,4aS,5R,8S,8aS)-5-(1,1-difluoroprop-1-en-2-yl)-1,8a-dihydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,4aS,5R,8S,8aS)-5-(1,1-difluoroprop-1-en-2-yl)-1,8a-dihydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
PubChem CID69058271
Molecular FormulaC17H24F2O4
Molecular Weight330.37 g/mol
Exact Mass330.16
IUPAC Name[(1S,2R,4aS,5R,8S,8aS)-5-(1,1-difluoroprop-1-en-2-yl)-1,8a-dihydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
SMILESCC(=O)O[C@@H]1C(C)=C[C@H]2[C@H](C(C)=C(F)F)CC[C@H](C)[C@@]2(O)[C@H]1O
InChIInChI=1S/C17H24F2O4/c1-8-7-13-12(10(3)16(18)19)6-5-9(2)17(13,22)15(21)14(8)23-11(4)20/h7,9,12-15,21-22H,5-6H2,1-4H3/t9-,12-,13-,14+,15-,17-/m0/s1
InChIKeyFUQUGQYUCBQWOD-UMKYSNGMSA-N
XLogP2.80
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2R,4aS,5R,8S,8aS)-5-(1,1-difluoroprop-1-en-2-yl)-1,8a-dihydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4aS,5R,8S,8aS)-5-(1,1-difluoroprop-1-en-2-yl)-1,8a-dihydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate?
The IUPAC name of [(1S,2R,4aS,5R,8S,8aS)-5-(1,1-difluoroprop-1-en-2-yl)-1,8a-dihydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate (CID 69058271) is [(1S,2R,4aS,5R,8S,8aS)-5-(1,1-difluoroprop-1-en-2-yl)-1,8a-dihydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate.
What is the SMILES notation for [(1S,2R,4aS,5R,8S,8aS)-5-(1,1-difluoroprop-1-en-2-yl)-1,8a-dihydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate?
The canonical SMILES for [(1S,2R,4aS,5R,8S,8aS)-5-(1,1-difluoroprop-1-en-2-yl)-1,8a-dihydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate is CC(=O)O[C@@H]1C(C)=C[C@H]2[C@H](C(C)=C(F)F)CC[C@H](C)[C@@]2(O)[C@H]1O.
What is the InChIKey of [(1S,2R,4aS,5R,8S,8aS)-5-(1,1-difluoroprop-1-en-2-yl)-1,8a-dihydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate?
The InChIKey is FUQUGQYUCBQWOD-UMKYSNGMSA-N. The full InChI is InChI=1S/C17H24F2O4/c1-8-7-13-12(10(3)16(18)19)6-5-9(2)17(13,22)15(21)14(8)23-11(4)20/h7,9,12-15,21-22H,5-6H2,1-4H3/t9-,12-,13-,14+,15-,17-/m0/s1.
What are the key properties of [(1S,2R,4aS,5R,8S,8aS)-5-(1,1-difluoroprop-1-en-2-yl)-1,8a-dihydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate?
[(1S,2R,4aS,5R,8S,8aS)-5-(1,1-difluoroprop-1-en-2-yl)-1,8a-dihydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate has a molecular weight of 330.37 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4aS,5R,8S,8aS)-5-(1,1-difluoroprop-1-en-2-yl)-1,8a-dihydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate is sourced from PubChem (CID 69058271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).