10',10'-dimethylspiro[1-oxa-2λ4-selenacyclopentane-2,3'-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane]-5-one

C13H20O3Se — CID 100922164

IUPAC10',10'-dimethylspiro[1-oxa-2λ4-selenacyclopentane-2,3'-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane]-5-one
SMILESCC1(C)C2CCC13C[Se]1(CCC(=O)O1)OC3C2
InChIInChI=1S/C13H20O3Se/c1-12(2)9-3-5-13(12)8-17(15-10(13)7-9)6-4-11(14)16-17/h9-10H,3-8H2,1-2H3
InChIKeyPCPSQKMKTZHSOJ-UHFFFAOYSA-N
MW303.26 g/mol
LogP2.60
Rot. Bonds

About 10',10'-dimethylspiro[1-oxa-2λ4-selenacyclopentane-2,3'-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane]-5-one

10',10'-dimethylspiro[1-oxa-2λ4-selenacyclopentane-2,3'-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane]-5-one (PubChem CID 100922164) has the molecular formula C13H20O3Se and a molecular weight of 303.26 g/mol. Its IUPAC name is 10',10'-dimethylspiro[1-oxa-2λ4-selenacyclopentane-2,3'-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane]-5-one.

Molecular Properties

Compound Name10',10'-dimethylspiro[1-oxa-2λ4-selenacyclopentane-2,3'-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane]-5-one
PubChem CID100922164
Molecular FormulaC13H20O3Se
Molecular Weight303.26 g/mol
Exact Mass304.06
IUPAC Name10',10'-dimethylspiro[1-oxa-2λ4-selenacyclopentane-2,3'-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane]-5-one
SMILESCC1(C)C2CCC13C[Se]1(CCC(=O)O1)OC3C2
InChIInChI=1S/C13H20O3Se/c1-12(2)9-3-5-13(12)8-17(15-10(13)7-9)6-4-11(14)16-17/h9-10H,3-8H2,1-2H3
InChIKeyPCPSQKMKTZHSOJ-UHFFFAOYSA-N
XLogP2.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 10',10'-dimethylspiro[1-oxa-2λ4-selenacyclopentane-2,3'-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane]-5-one with MolForge

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Related Compounds

3-bromo-3,10,10-trimethyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
CID 139266190
(1S,5R,7R)-3-chloro-10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
CID 10427575
3-bromo-10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
CID 139266191
(3,10,10-trimethyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) 4-methylbenzenesulfonate
CID 139266196
(1S,6R,8R)-11,11-dimethyl-3-oxa-5-azatricyclo[6.2.1.01,6]undecan-4-one
CID 11819992
7,7-dimethyl-2-oxabicyclo[4.1.1]octan-3-one
CID 71343638
(5R)-3-chloro-10,10-dimethyl-3-[(E)-4-methylpent-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
CID 139266442
(1S,5R,7R)-3-chloro-10,10-dimethyl-3-[(E)-4-phenylbut-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
CID 10524885
10,10-dimethyl-4-oxa-3lambda6-thiatricyclo[5.2.1.01,5]decane 3,3-dioxide
CID 13183373
4,11,11-trimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane
CID 85316647
(1S,5R,7R)-3-chloro-3,10,10-trimethyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane
CID 15249258
3-chloro-3,10,10-trimethyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane
CID 85313585

Frequently Asked Questions

What is the IUPAC name of 10',10'-dimethylspiro[1-oxa-2λ4-selenacyclopentane-2,3'-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane]-5-one?
The IUPAC name of 10',10'-dimethylspiro[1-oxa-2λ4-selenacyclopentane-2,3'-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane]-5-one (CID 100922164) is 10',10'-dimethylspiro[1-oxa-2λ4-selenacyclopentane-2,3'-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane]-5-one.
What is the SMILES notation for 10',10'-dimethylspiro[1-oxa-2λ4-selenacyclopentane-2,3'-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane]-5-one?
The canonical SMILES for 10',10'-dimethylspiro[1-oxa-2λ4-selenacyclopentane-2,3'-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane]-5-one is CC1(C)C2CCC13C[Se]1(CCC(=O)O1)OC3C2.
What is the InChIKey of 10',10'-dimethylspiro[1-oxa-2λ4-selenacyclopentane-2,3'-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane]-5-one?
The InChIKey is PCPSQKMKTZHSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3Se/c1-12(2)9-3-5-13(12)8-17(15-10(13)7-9)6-4-11(14)16-17/h9-10H,3-8H2,1-2H3.
What are the key properties of 10',10'-dimethylspiro[1-oxa-2λ4-selenacyclopentane-2,3'-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane]-5-one?
10',10'-dimethylspiro[1-oxa-2λ4-selenacyclopentane-2,3'-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane]-5-one has a molecular weight of 303.26 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10',10'-dimethylspiro[1-oxa-2λ4-selenacyclopentane-2,3'-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane]-5-one is sourced from PubChem (CID 100922164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).