(1S,3aS,7aR)-3a-hydroxy-7a-methyl-1-[(1R)-1-(3-methylsulfonylpropoxy)ethyl]-1,2,3,5,6,7-hexahydroinden-4-one

C16H28O5S — CID 142019814

IUPAC(1S,3aS,7aR)-3a-hydroxy-7a-methyl-1-[(1R)-1-(3-methylsulfonylpropoxy)ethyl]-1,2,3,5,6,7-hexahydroinden-4-one
SMILESC[C@@H](OCCCS(C)(=O)=O)[C@H]1CC[C@@]2(O)C(=O)CCC[C@]12C
InChIInChI=1S/C16H28O5S/c1-12(21-10-5-11-22(3,19)20)13-7-9-16(18)14(17)6-4-8-15(13,16)2/h12-13,18H,4-11H2,1-3H3/t12-,13-,15-,16-/m1/s1
InChIKeyPNWFARGHJBCPJG-RRCSTGOVSA-N
MW332.46 g/mol
LogP1.73
Rot. Bonds6

About (1S,3aS,7aR)-3a-hydroxy-7a-methyl-1-[(1R)-1-(3-methylsulfonylpropoxy)ethyl]-1,2,3,5,6,7-hexahydroinden-4-one

(1S,3aS,7aR)-3a-hydroxy-7a-methyl-1-[(1R)-1-(3-methylsulfonylpropoxy)ethyl]-1,2,3,5,6,7-hexahydroinden-4-one (PubChem CID 142019814) has the molecular formula C16H28O5S and a molecular weight of 332.46 g/mol. Its IUPAC name is (1S,3aS,7aR)-3a-hydroxy-7a-methyl-1-[(1R)-1-(3-methylsulfonylpropoxy)ethyl]-1,2,3,5,6,7-hexahydroinden-4-one.

Molecular Properties

Compound Name(1S,3aS,7aR)-3a-hydroxy-7a-methyl-1-[(1R)-1-(3-methylsulfonylpropoxy)ethyl]-1,2,3,5,6,7-hexahydroinden-4-one
PubChem CID142019814
Molecular FormulaC16H28O5S
Molecular Weight332.46 g/mol
Exact Mass332.17
IUPAC Name(1S,3aS,7aR)-3a-hydroxy-7a-methyl-1-[(1R)-1-(3-methylsulfonylpropoxy)ethyl]-1,2,3,5,6,7-hexahydroinden-4-one
SMILESC[C@@H](OCCCS(C)(=O)=O)[C@H]1CC[C@@]2(O)C(=O)CCC[C@]12C
InChIInChI=1S/C16H28O5S/c1-12(21-10-5-11-22(3,19)20)13-7-9-16(18)14(17)6-4-8-15(13,16)2/h12-13,18H,4-11H2,1-3H3/t12-,13-,15-,16-/m1/s1
InChIKeyPNWFARGHJBCPJG-RRCSTGOVSA-N
XLogP1.73
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,7aR)-3a-hydroxy-7a-methyl-1-[(1R)-1-(3-methylsulfonylpropoxy)ethyl]-1,2,3,5,6,7-hexahydroinden-4-one?
The IUPAC name of (1S,3aS,7aR)-3a-hydroxy-7a-methyl-1-[(1R)-1-(3-methylsulfonylpropoxy)ethyl]-1,2,3,5,6,7-hexahydroinden-4-one (CID 142019814) is (1S,3aS,7aR)-3a-hydroxy-7a-methyl-1-[(1R)-1-(3-methylsulfonylpropoxy)ethyl]-1,2,3,5,6,7-hexahydroinden-4-one.
What is the SMILES notation for (1S,3aS,7aR)-3a-hydroxy-7a-methyl-1-[(1R)-1-(3-methylsulfonylpropoxy)ethyl]-1,2,3,5,6,7-hexahydroinden-4-one?
The canonical SMILES for (1S,3aS,7aR)-3a-hydroxy-7a-methyl-1-[(1R)-1-(3-methylsulfonylpropoxy)ethyl]-1,2,3,5,6,7-hexahydroinden-4-one is C[C@@H](OCCCS(C)(=O)=O)[C@H]1CC[C@@]2(O)C(=O)CCC[C@]12C.
What is the InChIKey of (1S,3aS,7aR)-3a-hydroxy-7a-methyl-1-[(1R)-1-(3-methylsulfonylpropoxy)ethyl]-1,2,3,5,6,7-hexahydroinden-4-one?
The InChIKey is PNWFARGHJBCPJG-RRCSTGOVSA-N. The full InChI is InChI=1S/C16H28O5S/c1-12(21-10-5-11-22(3,19)20)13-7-9-16(18)14(17)6-4-8-15(13,16)2/h12-13,18H,4-11H2,1-3H3/t12-,13-,15-,16-/m1/s1.
What are the key properties of (1S,3aS,7aR)-3a-hydroxy-7a-methyl-1-[(1R)-1-(3-methylsulfonylpropoxy)ethyl]-1,2,3,5,6,7-hexahydroinden-4-one?
(1S,3aS,7aR)-3a-hydroxy-7a-methyl-1-[(1R)-1-(3-methylsulfonylpropoxy)ethyl]-1,2,3,5,6,7-hexahydroinden-4-one has a molecular weight of 332.46 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,7aR)-3a-hydroxy-7a-methyl-1-[(1R)-1-(3-methylsulfonylpropoxy)ethyl]-1,2,3,5,6,7-hexahydroinden-4-one is sourced from PubChem (CID 142019814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).