(5S,6aR)-1',1'-difluoro-6a-[(2-methylpropan-2-yl)oxymethyl]spiro[1,2,3,3a,4,6-hexahydropentalene-5,2'-cyclopropane]

C15H24F2O — CID 176623536

IUPAC(5S,6aR)-1',1'-difluoro-6a-[(2-methylpropan-2-yl)oxymethyl]spiro[1,2,3,3a,4,6-hexahydropentalene-5,2'-cyclopropane]
SMILESCC(C)(C)OC[C@@]12CCCC1C[C@@]1(CC1(F)F)C2
InChIInChI=1S/C15H24F2O/c1-12(2,3)18-10-13-6-4-5-11(13)7-14(8-13)9-15(14,16)17/h11H,4-10H2,1-3H3/t11?,13-,14-/m0/s1
InChIKeyCMMXCLORXUYOKV-VNXPTHQBSA-N
MW258.35 g/mol
LogP4.41
Rot. Bonds2

About (5S,6aR)-1',1'-difluoro-6a-[(2-methylpropan-2-yl)oxymethyl]spiro[1,2,3,3a,4,6-hexahydropentalene-5,2'-cyclopropane]

(5S,6aR)-1',1'-difluoro-6a-[(2-methylpropan-2-yl)oxymethyl]spiro[1,2,3,3a,4,6-hexahydropentalene-5,2'-cyclopropane] (PubChem CID 176623536) has the molecular formula C15H24F2O and a molecular weight of 258.35 g/mol. Its IUPAC name is (5S,6aR)-1',1'-difluoro-6a-[(2-methylpropan-2-yl)oxymethyl]spiro[1,2,3,3a,4,6-hexahydropentalene-5,2'-cyclopropane].

Molecular Properties

Compound Name(5S,6aR)-1',1'-difluoro-6a-[(2-methylpropan-2-yl)oxymethyl]spiro[1,2,3,3a,4,6-hexahydropentalene-5,2'-cyclopropane]
PubChem CID176623536
Molecular FormulaC15H24F2O
Molecular Weight258.35 g/mol
Exact Mass258.18
IUPAC Name(5S,6aR)-1',1'-difluoro-6a-[(2-methylpropan-2-yl)oxymethyl]spiro[1,2,3,3a,4,6-hexahydropentalene-5,2'-cyclopropane]
SMILESCC(C)(C)OC[C@@]12CCCC1C[C@@]1(CC1(F)F)C2
InChIInChI=1S/C15H24F2O/c1-12(2,3)18-10-13-6-4-5-11(13)7-14(8-13)9-15(14,16)17/h11H,4-10H2,1-3H3/t11?,13-,14-/m0/s1
InChIKeyCMMXCLORXUYOKV-VNXPTHQBSA-N
XLogP4.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (5S,6aR)-1',1'-difluoro-6a-[(2-methylpropan-2-yl)oxymethyl]spiro[1,2,3,3a,4,6-hexahydropentalene-5,2'-cyclopropane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,6aR)-1',1'-difluoro-6a-[(2-methylpropan-2-yl)oxymethyl]spiro[1,2,3,3a,4,6-hexahydropentalene-5,2'-cyclopropane]?
The IUPAC name of (5S,6aR)-1',1'-difluoro-6a-[(2-methylpropan-2-yl)oxymethyl]spiro[1,2,3,3a,4,6-hexahydropentalene-5,2'-cyclopropane] (CID 176623536) is (5S,6aR)-1',1'-difluoro-6a-[(2-methylpropan-2-yl)oxymethyl]spiro[1,2,3,3a,4,6-hexahydropentalene-5,2'-cyclopropane].
What is the SMILES notation for (5S,6aR)-1',1'-difluoro-6a-[(2-methylpropan-2-yl)oxymethyl]spiro[1,2,3,3a,4,6-hexahydropentalene-5,2'-cyclopropane]?
The canonical SMILES for (5S,6aR)-1',1'-difluoro-6a-[(2-methylpropan-2-yl)oxymethyl]spiro[1,2,3,3a,4,6-hexahydropentalene-5,2'-cyclopropane] is CC(C)(C)OC[C@@]12CCCC1C[C@@]1(CC1(F)F)C2.
What is the InChIKey of (5S,6aR)-1',1'-difluoro-6a-[(2-methylpropan-2-yl)oxymethyl]spiro[1,2,3,3a,4,6-hexahydropentalene-5,2'-cyclopropane]?
The InChIKey is CMMXCLORXUYOKV-VNXPTHQBSA-N. The full InChI is InChI=1S/C15H24F2O/c1-12(2,3)18-10-13-6-4-5-11(13)7-14(8-13)9-15(14,16)17/h11H,4-10H2,1-3H3/t11?,13-,14-/m0/s1.
What are the key properties of (5S,6aR)-1',1'-difluoro-6a-[(2-methylpropan-2-yl)oxymethyl]spiro[1,2,3,3a,4,6-hexahydropentalene-5,2'-cyclopropane]?
(5S,6aR)-1',1'-difluoro-6a-[(2-methylpropan-2-yl)oxymethyl]spiro[1,2,3,3a,4,6-hexahydropentalene-5,2'-cyclopropane] has a molecular weight of 258.35 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6aR)-1',1'-difluoro-6a-[(2-methylpropan-2-yl)oxymethyl]spiro[1,2,3,3a,4,6-hexahydropentalene-5,2'-cyclopropane] is sourced from PubChem (CID 176623536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).