(3S,3aS,7aR)-7a-methyl-6-phenylselanyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one

C19H26OSe — CID 10089160

IUPAC(3S,3aS,7aR)-7a-methyl-6-phenylselanyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
SMILESCC(C)[C@@H]1CC[C@]2(C)CC([Se]c3ccccc3)C(=O)C[C@@H]12
InChIInChI=1S/C19H26OSe/c1-13(2)15-9-10-19(3)12-18(17(20)11-16(15)19)21-14-7-5-4-6-8-14/h4-8,13,15-16,18H,9-12H2,1-3H3/t15-,16-,18?,19+/m0/s1
InChIKeyHHLRDPFVEZOYAX-PGZWAEKXSA-N
MW349.38 g/mol
LogP3.86
Rot. Bonds3

About (3S,3aS,7aR)-7a-methyl-6-phenylselanyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one

(3S,3aS,7aR)-7a-methyl-6-phenylselanyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one (PubChem CID 10089160) has the molecular formula C19H26OSe and a molecular weight of 349.38 g/mol. Its IUPAC name is (3S,3aS,7aR)-7a-methyl-6-phenylselanyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one.

Molecular Properties

Compound Name(3S,3aS,7aR)-7a-methyl-6-phenylselanyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
PubChem CID10089160
Molecular FormulaC19H26OSe
Molecular Weight349.38 g/mol
Exact Mass350.11
IUPAC Name(3S,3aS,7aR)-7a-methyl-6-phenylselanyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
SMILESCC(C)[C@@H]1CC[C@]2(C)CC([Se]c3ccccc3)C(=O)C[C@@H]12
InChIInChI=1S/C19H26OSe/c1-13(2)15-9-10-19(3)12-18(17(20)11-16(15)19)21-14-7-5-4-6-8-14/h4-8,13,15-16,18H,9-12H2,1-3H3/t15-,16-,18?,19+/m0/s1
InChIKeyHHLRDPFVEZOYAX-PGZWAEKXSA-N
XLogP3.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aR)-7a-methyl-6-phenylselanyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The IUPAC name of (3S,3aS,7aR)-7a-methyl-6-phenylselanyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one (CID 10089160) is (3S,3aS,7aR)-7a-methyl-6-phenylselanyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one.
What is the SMILES notation for (3S,3aS,7aR)-7a-methyl-6-phenylselanyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The canonical SMILES for (3S,3aS,7aR)-7a-methyl-6-phenylselanyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one is CC(C)[C@@H]1CC[C@]2(C)CC([Se]c3ccccc3)C(=O)C[C@@H]12.
What is the InChIKey of (3S,3aS,7aR)-7a-methyl-6-phenylselanyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The InChIKey is HHLRDPFVEZOYAX-PGZWAEKXSA-N. The full InChI is InChI=1S/C19H26OSe/c1-13(2)15-9-10-19(3)12-18(17(20)11-16(15)19)21-14-7-5-4-6-8-14/h4-8,13,15-16,18H,9-12H2,1-3H3/t15-,16-,18?,19+/m0/s1.
What are the key properties of (3S,3aS,7aR)-7a-methyl-6-phenylselanyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
(3S,3aS,7aR)-7a-methyl-6-phenylselanyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one has a molecular weight of 349.38 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aR)-7a-methyl-6-phenylselanyl-3-propan-2-yl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one is sourced from PubChem (CID 10089160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).