(4S,6R)-2,2-dimethyl-6-phenylselenan-4-ol

C13H18OSe — CID 12618573

IUPAC(4S,6R)-2,2-dimethyl-6-phenylselenan-4-ol
SMILESCC1(C)C[C@@H](O)C[C@H](c2ccccc2)[Se]1
InChIInChI=1S/C13H18OSe/c1-13(2)9-11(14)8-12(15-13)10-6-4-3-5-7-10/h3-7,11-12,14H,8-9H2,1-2H3/t11-,12+/m0/s1
InChIKeyPTVVPVIJZLQXCB-NWDGAFQWSA-N
MW269.25 g/mol
LogP2.79
Rot. Bonds1

About (4S,6R)-2,2-dimethyl-6-phenylselenan-4-ol

(4S,6R)-2,2-dimethyl-6-phenylselenan-4-ol (PubChem CID 12618573) has the molecular formula C13H18OSe and a molecular weight of 269.25 g/mol. Its IUPAC name is (4S,6R)-2,2-dimethyl-6-phenylselenan-4-ol.

Molecular Properties

Compound Name(4S,6R)-2,2-dimethyl-6-phenylselenan-4-ol
PubChem CID12618573
Molecular FormulaC13H18OSe
Molecular Weight269.25 g/mol
Exact Mass270.05
IUPAC Name(4S,6R)-2,2-dimethyl-6-phenylselenan-4-ol
SMILESCC1(C)C[C@@H](O)C[C@H](c2ccccc2)[Se]1
InChIInChI=1S/C13H18OSe/c1-13(2)9-11(14)8-12(15-13)10-6-4-3-5-7-10/h3-7,11-12,14H,8-9H2,1-2H3/t11-,12+/m0/s1
InChIKeyPTVVPVIJZLQXCB-NWDGAFQWSA-N
XLogP2.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 52.79
H-Bond Donors ≤ 51
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 (4S,6R)-2,2-dimethyl-6-phenylselenan-4-ol?
The IUPAC name of (4S,6R)-2,2-dimethyl-6-phenylselenan-4-ol (CID 12618573) is (4S,6R)-2,2-dimethyl-6-phenylselenan-4-ol.
What is the SMILES notation for (4S,6R)-2,2-dimethyl-6-phenylselenan-4-ol?
The canonical SMILES for (4S,6R)-2,2-dimethyl-6-phenylselenan-4-ol is CC1(C)C[C@@H](O)C[C@H](c2ccccc2)[Se]1.
What is the InChIKey of (4S,6R)-2,2-dimethyl-6-phenylselenan-4-ol?
The InChIKey is PTVVPVIJZLQXCB-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H18OSe/c1-13(2)9-11(14)8-12(15-13)10-6-4-3-5-7-10/h3-7,11-12,14H,8-9H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of (4S,6R)-2,2-dimethyl-6-phenylselenan-4-ol?
(4S,6R)-2,2-dimethyl-6-phenylselenan-4-ol has a molecular weight of 269.25 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-2,2-dimethyl-6-phenylselenan-4-ol is sourced from PubChem (CID 12618573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).