(3'aS,7'S,7'aS)-3'a,7',7'a-trimethyl-2'-phenylselanylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-indene]-1'-one

C20H26O3Se — CID 11728926

IUPAC(3'aS,7'S,7'aS)-3'a,7',7'a-trimethyl-2'-phenylselanylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-indene]-1'-one
SMILESC[C@@H]1C2(CC[C@@]3(C)CC([Se]c4ccccc4)C(=O)[C@@]13C)OCCO2
InChIInChI=1S/C20H26O3Se/c1-14-19(3)17(21)16(24-15-7-5-4-6-8-15)13-18(19,2)9-10-20(14)22-11-12-23-20/h4-8,14,16H,9-13H2,1-3H3/t14-,16?,18-,19+/m0/s1
InChIKeyQWPFPJOLXKCXMH-NMACRGETSA-N
MW393.39 g/mol
LogP2.96
Rot. Bonds2

About (3'aS,7'S,7'aS)-3'a,7',7'a-trimethyl-2'-phenylselanylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-indene]-1'-one

(3'aS,7'S,7'aS)-3'a,7',7'a-trimethyl-2'-phenylselanylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-indene]-1'-one (PubChem CID 11728926) has the molecular formula C20H26O3Se and a molecular weight of 393.39 g/mol. Its IUPAC name is (3'aS,7'S,7'aS)-3'a,7',7'a-trimethyl-2'-phenylselanylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-indene]-1'-one.

Molecular Properties

Compound Name(3'aS,7'S,7'aS)-3'a,7',7'a-trimethyl-2'-phenylselanylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-indene]-1'-one
PubChem CID11728926
Molecular FormulaC20H26O3Se
Molecular Weight393.39 g/mol
Exact Mass394.10
IUPAC Name(3'aS,7'S,7'aS)-3'a,7',7'a-trimethyl-2'-phenylselanylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-indene]-1'-one
SMILESC[C@@H]1C2(CC[C@@]3(C)CC([Se]c4ccccc4)C(=O)[C@@]13C)OCCO2
InChIInChI=1S/C20H26O3Se/c1-14-19(3)17(21)16(24-15-7-5-4-6-8-15)13-18(19,2)9-10-20(14)22-11-12-23-20/h4-8,14,16H,9-13H2,1-3H3/t14-,16?,18-,19+/m0/s1
InChIKeyQWPFPJOLXKCXMH-NMACRGETSA-N
XLogP2.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3'aS,7'S,7'aS)-3'a,7',7'a-trimethyl-2'-phenylselanylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-indene]-1'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3'aS,7'S,7'aS)-3'a,7',7'a-trimethyl-2'-phenylselanylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-indene]-1'-one?
The IUPAC name of (3'aS,7'S,7'aS)-3'a,7',7'a-trimethyl-2'-phenylselanylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-indene]-1'-one (CID 11728926) is (3'aS,7'S,7'aS)-3'a,7',7'a-trimethyl-2'-phenylselanylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-indene]-1'-one.
What is the SMILES notation for (3'aS,7'S,7'aS)-3'a,7',7'a-trimethyl-2'-phenylselanylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-indene]-1'-one?
The canonical SMILES for (3'aS,7'S,7'aS)-3'a,7',7'a-trimethyl-2'-phenylselanylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-indene]-1'-one is C[C@@H]1C2(CC[C@@]3(C)CC([Se]c4ccccc4)C(=O)[C@@]13C)OCCO2.
What is the InChIKey of (3'aS,7'S,7'aS)-3'a,7',7'a-trimethyl-2'-phenylselanylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-indene]-1'-one?
The InChIKey is QWPFPJOLXKCXMH-NMACRGETSA-N. The full InChI is InChI=1S/C20H26O3Se/c1-14-19(3)17(21)16(24-15-7-5-4-6-8-15)13-18(19,2)9-10-20(14)22-11-12-23-20/h4-8,14,16H,9-13H2,1-3H3/t14-,16?,18-,19+/m0/s1.
What are the key properties of (3'aS,7'S,7'aS)-3'a,7',7'a-trimethyl-2'-phenylselanylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-indene]-1'-one?
(3'aS,7'S,7'aS)-3'a,7',7'a-trimethyl-2'-phenylselanylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-indene]-1'-one has a molecular weight of 393.39 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aS,7'S,7'aS)-3'a,7',7'a-trimethyl-2'-phenylselanylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-indene]-1'-one is sourced from PubChem (CID 11728926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).