(3aR,7aS)-1-[(2R)-4-tert-butylsulfonyl-4,4-difluorobutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol

C18H30F2O3S — CID 59886640

IUPAC(3aR,7aS)-1-[(2R)-4-tert-butylsulfonyl-4,4-difluorobutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
SMILESC[C@H](CC(F)(F)S(=O)(=O)C(C)(C)C)C1=CC[C@H]2C(O)CCC[C@]12C
InChIInChI=1S/C18H30F2O3S/c1-12(11-18(19,20)24(22,23)16(2,3)4)13-8-9-14-15(21)7-6-10-17(13,14)5/h8,12,14-15,21H,6-7,9-11H2,1-5H3/t12-,14+,15?,17-/m1/s1
InChIKeyLQTUTKGEYOWJEK-IMPPXLGYSA-N
MW364.50 g/mol
LogP4.32
Rot. Bonds4

About (3aR,7aS)-1-[(2R)-4-tert-butylsulfonyl-4,4-difluorobutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol

(3aR,7aS)-1-[(2R)-4-tert-butylsulfonyl-4,4-difluorobutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol (PubChem CID 59886640) has the molecular formula C18H30F2O3S and a molecular weight of 364.50 g/mol. Its IUPAC name is (3aR,7aS)-1-[(2R)-4-tert-butylsulfonyl-4,4-difluorobutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol.

Molecular Properties

Compound Name(3aR,7aS)-1-[(2R)-4-tert-butylsulfonyl-4,4-difluorobutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
PubChem CID59886640
Molecular FormulaC18H30F2O3S
Molecular Weight364.50 g/mol
Exact Mass364.19
IUPAC Name(3aR,7aS)-1-[(2R)-4-tert-butylsulfonyl-4,4-difluorobutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
SMILESC[C@H](CC(F)(F)S(=O)(=O)C(C)(C)C)C1=CC[C@H]2C(O)CCC[C@]12C
InChIInChI=1S/C18H30F2O3S/c1-12(11-18(19,20)24(22,23)16(2,3)4)13-8-9-14-15(21)7-6-10-17(13,14)5/h8,12,14-15,21H,6-7,9-11H2,1-5H3/t12-,14+,15?,17-/m1/s1
InChIKeyLQTUTKGEYOWJEK-IMPPXLGYSA-N
XLogP4.32
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aR,4S,7aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 10666126
[(3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
CID 10719943
(3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 10785929
(3Z)-3-[(2E)-2-[1-(5-tert-butylsulfonyl-5,5-difluoropentan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 53329481
(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 53329824
(3Z)-3-[(2E)-2-[1-[(E)-5-tert-butylsulfonyl-5,5-difluoropent-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 53330173
(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-tert-butylsulfonyl-5,5-difluoropent-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 53330524
3-[2-[1-(5-tert-butylsulfonyl-5,5-difluoropentan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 76012552
3-[2-[1-(5-tert-butylsulfonyl-5,5-difluoropent-3-en-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 76012849
(3Z)-3-[(2E)-2-[(3aS,7aS)-1-(5,5-difluoro-5-methylsulfonylpentan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 89640931
(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(2R)-5,5-difluoro-5-methylsulfonylpentan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 89640939
(7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 89641004

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-1-[(2R)-4-tert-butylsulfonyl-4,4-difluorobutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The IUPAC name of (3aR,7aS)-1-[(2R)-4-tert-butylsulfonyl-4,4-difluorobutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol (CID 59886640) is (3aR,7aS)-1-[(2R)-4-tert-butylsulfonyl-4,4-difluorobutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol.
What is the SMILES notation for (3aR,7aS)-1-[(2R)-4-tert-butylsulfonyl-4,4-difluorobutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The canonical SMILES for (3aR,7aS)-1-[(2R)-4-tert-butylsulfonyl-4,4-difluorobutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol is C[C@H](CC(F)(F)S(=O)(=O)C(C)(C)C)C1=CC[C@H]2C(O)CCC[C@]12C.
What is the InChIKey of (3aR,7aS)-1-[(2R)-4-tert-butylsulfonyl-4,4-difluorobutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The InChIKey is LQTUTKGEYOWJEK-IMPPXLGYSA-N. The full InChI is InChI=1S/C18H30F2O3S/c1-12(11-18(19,20)24(22,23)16(2,3)4)13-8-9-14-15(21)7-6-10-17(13,14)5/h8,12,14-15,21H,6-7,9-11H2,1-5H3/t12-,14+,15?,17-/m1/s1.
What are the key properties of (3aR,7aS)-1-[(2R)-4-tert-butylsulfonyl-4,4-difluorobutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
(3aR,7aS)-1-[(2R)-4-tert-butylsulfonyl-4,4-difluorobutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol has a molecular weight of 364.50 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-1-[(2R)-4-tert-butylsulfonyl-4,4-difluorobutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol is sourced from PubChem (CID 59886640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).