(4'aS,8'aS)-7'-(3,5-difluorophenyl)spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]

C18H20F2O2 — CID 20807871

IUPAC(4'aS,8'aS)-7'-(3,5-difluorophenyl)spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]
SMILESFc1cc(F)cc(C2=C[C@H]3CCC4(C[C@@H]3CC2)OCCO4)c1
InChIInChI=1S/C18H20F2O2/c19-16-8-15(9-17(20)10-16)12-1-2-14-11-18(21-5-6-22-18)4-3-13(14)7-12/h7-10,13-14H,1-6,11H2/t13-,14+/m1/s1
InChIKeyNTYVWCWQESDJQI-KGLIPLIRSA-N
MW306.35 g/mol
LogP4.30
Rot. Bonds1

About (4'aS,8'aS)-7'-(3,5-difluorophenyl)spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]

(4'aS,8'aS)-7'-(3,5-difluorophenyl)spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene] (PubChem CID 20807871) has the molecular formula C18H20F2O2 and a molecular weight of 306.35 g/mol. Its IUPAC name is (4'aS,8'aS)-7'-(3,5-difluorophenyl)spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene].

Molecular Properties

Compound Name(4'aS,8'aS)-7'-(3,5-difluorophenyl)spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]
PubChem CID20807871
Molecular FormulaC18H20F2O2
Molecular Weight306.35 g/mol
Exact Mass306.14
IUPAC Name(4'aS,8'aS)-7'-(3,5-difluorophenyl)spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]
SMILESFc1cc(F)cc(C2=C[C@H]3CCC4(C[C@@H]3CC2)OCCO4)c1
InChIInChI=1S/C18H20F2O2/c19-16-8-15(9-17(20)10-16)12-1-2-14-11-18(21-5-6-22-18)4-3-13(14)7-12/h7-10,13-14H,1-6,11H2/t13-,14+/m1/s1
InChIKeyNTYVWCWQESDJQI-KGLIPLIRSA-N
XLogP4.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4'aS,8'aS)-7'-(3,5-difluorophenyl)spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'aS,8'aS)-7'-(3,5-difluorophenyl)spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]?
The IUPAC name of (4'aS,8'aS)-7'-(3,5-difluorophenyl)spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene] (CID 20807871) is (4'aS,8'aS)-7'-(3,5-difluorophenyl)spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene].
What is the SMILES notation for (4'aS,8'aS)-7'-(3,5-difluorophenyl)spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]?
The canonical SMILES for (4'aS,8'aS)-7'-(3,5-difluorophenyl)spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene] is Fc1cc(F)cc(C2=C[C@H]3CCC4(C[C@@H]3CC2)OCCO4)c1.
What is the InChIKey of (4'aS,8'aS)-7'-(3,5-difluorophenyl)spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]?
The InChIKey is NTYVWCWQESDJQI-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H20F2O2/c19-16-8-15(9-17(20)10-16)12-1-2-14-11-18(21-5-6-22-18)4-3-13(14)7-12/h7-10,13-14H,1-6,11H2/t13-,14+/m1/s1.
What are the key properties of (4'aS,8'aS)-7'-(3,5-difluorophenyl)spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]?
(4'aS,8'aS)-7'-(3,5-difluorophenyl)spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene] has a molecular weight of 306.35 g/mol, XLogP of 4.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aS,8'aS)-7'-(3,5-difluorophenyl)spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene] is sourced from PubChem (CID 20807871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).