(4aS,4bS,8aR)-1,7,7,8a-tetramethyl-3,4,4a,4b,5,6,8,9-octahydrofluoren-2-one

C17H26O — CID 102070786

IUPAC(4aS,4bS,8aR)-1,7,7,8a-tetramethyl-3,4,4a,4b,5,6,8,9-octahydrofluoren-2-one
SMILESCC1=C2C[C@@]3(C)CC(C)(C)CC[C@H]3[C@@H]2CCC1=O
InChIInChI=1S/C17H26O/c1-11-13-9-17(4)10-16(2,3)8-7-14(17)12(13)5-6-15(11)18/h12,14H,5-10H2,1-4H3/t12-,14+,17+/m1/s1
InChIKeyVQRGOYVQGDWFDR-IFIJOSMWSA-N
MW246.39 g/mol
LogP4.52
Rot. Bonds

About (4aS,4bS,8aR)-1,7,7,8a-tetramethyl-3,4,4a,4b,5,6,8,9-octahydrofluoren-2-one

(4aS,4bS,8aR)-1,7,7,8a-tetramethyl-3,4,4a,4b,5,6,8,9-octahydrofluoren-2-one (PubChem CID 102070786) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is (4aS,4bS,8aR)-1,7,7,8a-tetramethyl-3,4,4a,4b,5,6,8,9-octahydrofluoren-2-one.

Molecular Properties

Compound Name(4aS,4bS,8aR)-1,7,7,8a-tetramethyl-3,4,4a,4b,5,6,8,9-octahydrofluoren-2-one
PubChem CID102070786
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name(4aS,4bS,8aR)-1,7,7,8a-tetramethyl-3,4,4a,4b,5,6,8,9-octahydrofluoren-2-one
SMILESCC1=C2C[C@@]3(C)CC(C)(C)CC[C@H]3[C@@H]2CCC1=O
InChIInChI=1S/C17H26O/c1-11-13-9-17(4)10-16(2,3)8-7-14(17)12(13)5-6-15(11)18/h12,14H,5-10H2,1-4H3/t12-,14+,17+/m1/s1
InChIKeyVQRGOYVQGDWFDR-IFIJOSMWSA-N
XLogP4.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aS,4bS,8aR)-1,7,7,8a-tetramethyl-3,4,4a,4b,5,6,8,9-octahydrofluoren-2-one?
The IUPAC name of (4aS,4bS,8aR)-1,7,7,8a-tetramethyl-3,4,4a,4b,5,6,8,9-octahydrofluoren-2-one (CID 102070786) is (4aS,4bS,8aR)-1,7,7,8a-tetramethyl-3,4,4a,4b,5,6,8,9-octahydrofluoren-2-one.
What is the SMILES notation for (4aS,4bS,8aR)-1,7,7,8a-tetramethyl-3,4,4a,4b,5,6,8,9-octahydrofluoren-2-one?
The canonical SMILES for (4aS,4bS,8aR)-1,7,7,8a-tetramethyl-3,4,4a,4b,5,6,8,9-octahydrofluoren-2-one is CC1=C2C[C@@]3(C)CC(C)(C)CC[C@H]3[C@@H]2CCC1=O.
What is the InChIKey of (4aS,4bS,8aR)-1,7,7,8a-tetramethyl-3,4,4a,4b,5,6,8,9-octahydrofluoren-2-one?
The InChIKey is VQRGOYVQGDWFDR-IFIJOSMWSA-N. The full InChI is InChI=1S/C17H26O/c1-11-13-9-17(4)10-16(2,3)8-7-14(17)12(13)5-6-15(11)18/h12,14H,5-10H2,1-4H3/t12-,14+,17+/m1/s1.
What are the key properties of (4aS,4bS,8aR)-1,7,7,8a-tetramethyl-3,4,4a,4b,5,6,8,9-octahydrofluoren-2-one?
(4aS,4bS,8aR)-1,7,7,8a-tetramethyl-3,4,4a,4b,5,6,8,9-octahydrofluoren-2-one has a molecular weight of 246.39 g/mol, XLogP of 4.52, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bS,8aR)-1,7,7,8a-tetramethyl-3,4,4a,4b,5,6,8,9-octahydrofluoren-2-one is sourced from PubChem (CID 102070786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).