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

C18H22F2O2 — CID 20808469

IUPAC(4'aS,8'aR)-3'-(3,5-difluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene]
SMILESFc1cc(F)cc(C2CC[C@@H]3CC4(CC[C@H]3C2)OCCO4)c1
InChIInChI=1S/C18H22F2O2/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/h8-10,12-14H,1-7,11H2/t12?,13-,14+/m0/s1
InChIKeyFRNLUZSBIOVRJT-KFTPUPIBSA-N
MW308.37 g/mol
LogP4.39
Rot. Bonds1

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

(4'aS,8'aR)-3'-(3,5-difluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene] (PubChem CID 20808469) has the molecular formula C18H22F2O2 and a molecular weight of 308.37 g/mol. Its IUPAC name is (4'aS,8'aR)-3'-(3,5-difluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene].

Molecular Properties

Compound Name(4'aS,8'aR)-3'-(3,5-difluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene]
PubChem CID20808469
Molecular FormulaC18H22F2O2
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name(4'aS,8'aR)-3'-(3,5-difluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene]
SMILESFc1cc(F)cc(C2CC[C@@H]3CC4(CC[C@H]3C2)OCCO4)c1
InChIInChI=1S/C18H22F2O2/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/h8-10,12-14H,1-7,11H2/t12?,13-,14+/m0/s1
InChIKeyFRNLUZSBIOVRJT-KFTPUPIBSA-N
XLogP4.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (4'aS,8'aR)-3'-(3,5-difluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene]?
The IUPAC name of (4'aS,8'aR)-3'-(3,5-difluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene] (CID 20808469) is (4'aS,8'aR)-3'-(3,5-difluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene].
What is the SMILES notation for (4'aS,8'aR)-3'-(3,5-difluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene]?
The canonical SMILES for (4'aS,8'aR)-3'-(3,5-difluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene] is Fc1cc(F)cc(C2CC[C@@H]3CC4(CC[C@H]3C2)OCCO4)c1.
What is the InChIKey of (4'aS,8'aR)-3'-(3,5-difluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene]?
The InChIKey is FRNLUZSBIOVRJT-KFTPUPIBSA-N. The full InChI is InChI=1S/C18H22F2O2/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/h8-10,12-14H,1-7,11H2/t12?,13-,14+/m0/s1.
What are the key properties of (4'aS,8'aR)-3'-(3,5-difluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene]?
(4'aS,8'aR)-3'-(3,5-difluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene] has a molecular weight of 308.37 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aS,8'aR)-3'-(3,5-difluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene] is sourced from PubChem (CID 20808469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).