(1R,3aR,4S,7aR)-1-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

C18H32F2O2 — CID 163733904

IUPAC(1R,3aR,4S,7aR)-1-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESC[C@H](CCC(F)(F)C(C)(C)O)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C18H32F2O2/c1-12(9-11-18(19,20)16(2,3)22)13-7-8-14-15(21)6-5-10-17(13,14)4/h12-15,21-22H,5-11H2,1-4H3/t12-,13-,14+,15+,17-/m1/s1
InChIKeyVPBFVUMNAPVJON-LFYQSXPISA-N
MW318.45 g/mol
LogP4.39
Rot. Bonds5

About (1R,3aR,4S,7aR)-1-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

(1R,3aR,4S,7aR)-1-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (PubChem CID 163733904) has the molecular formula C18H32F2O2 and a molecular weight of 318.45 g/mol. Its IUPAC name is (1R,3aR,4S,7aR)-1-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.

Molecular Properties

Compound Name(1R,3aR,4S,7aR)-1-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
PubChem CID163733904
Molecular FormulaC18H32F2O2
Molecular Weight318.45 g/mol
Exact Mass318.24
IUPAC Name(1R,3aR,4S,7aR)-1-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESC[C@H](CCC(F)(F)C(C)(C)O)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C18H32F2O2/c1-12(9-11-18(19,20)16(2,3)22)13-7-8-14-15(21)6-5-10-17(13,14)4/h12-15,21-22H,5-11H2,1-4H3/t12-,13-,14+,15+,17-/m1/s1
InChIKeyVPBFVUMNAPVJON-LFYQSXPISA-N
XLogP4.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,3aR,4S,7aR)-1-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4S,7aR)-1-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The IUPAC name of (1R,3aR,4S,7aR)-1-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (CID 163733904) is (1R,3aR,4S,7aR)-1-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.
What is the SMILES notation for (1R,3aR,4S,7aR)-1-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The canonical SMILES for (1R,3aR,4S,7aR)-1-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is C[C@H](CCC(F)(F)C(C)(C)O)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C.
What is the InChIKey of (1R,3aR,4S,7aR)-1-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The InChIKey is VPBFVUMNAPVJON-LFYQSXPISA-N. The full InChI is InChI=1S/C18H32F2O2/c1-12(9-11-18(19,20)16(2,3)22)13-7-8-14-15(21)6-5-10-17(13,14)4/h12-15,21-22H,5-11H2,1-4H3/t12-,13-,14+,15+,17-/m1/s1.
What are the key properties of (1R,3aR,4S,7aR)-1-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
(1R,3aR,4S,7aR)-1-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol has a molecular weight of 318.45 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4S,7aR)-1-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is sourced from PubChem (CID 163733904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).