(5E)-3a-hydroxy-5-(tributylstannylmethylidene)-1,2,3,4,5a,6,8,9-octahydrocyclopenta[i]inden-7-one

C25H44O2Sn — CID 11755508

IUPAC(5E)-3a-hydroxy-5-(tributylstannylmethylidene)-1,2,3,4,5a,6,8,9-octahydrocyclopenta[i]inden-7-one
SMILESCCCC[Sn](/C=C1\CC2(O)CCCC23CCC(=O)CC13)(CCCC)CCCC
InChIInChI=1S/C13H17O2.3C4H9.Sn/c1-9-8-13(15)5-2-4-12(13)6-3-10(14)7-11(9)12;3*1-3-4-2;/h1,11,15H,2-8H2;3*1,3-4H2,2H3;
InChIKeyKPQKPQNPANZCNH-UHFFFAOYSA-N
MW495.34 g/mol
LogP6.98
Rot. Bonds10

About (5E)-3a-hydroxy-5-(tributylstannylmethylidene)-1,2,3,4,5a,6,8,9-octahydrocyclopenta[i]inden-7-one

(5E)-3a-hydroxy-5-(tributylstannylmethylidene)-1,2,3,4,5a,6,8,9-octahydrocyclopenta[i]inden-7-one (PubChem CID 11755508) has the molecular formula C25H44O2Sn and a molecular weight of 495.34 g/mol. Its IUPAC name is (5E)-3a-hydroxy-5-(tributylstannylmethylidene)-1,2,3,4,5a,6,8,9-octahydrocyclopenta[i]inden-7-one.

Molecular Properties

Compound Name(5E)-3a-hydroxy-5-(tributylstannylmethylidene)-1,2,3,4,5a,6,8,9-octahydrocyclopenta[i]inden-7-one
PubChem CID11755508
Molecular FormulaC25H44O2Sn
Molecular Weight495.34 g/mol
Exact Mass496.24
IUPAC Name(5E)-3a-hydroxy-5-(tributylstannylmethylidene)-1,2,3,4,5a,6,8,9-octahydrocyclopenta[i]inden-7-one
SMILESCCCC[Sn](/C=C1\CC2(O)CCCC23CCC(=O)CC13)(CCCC)CCCC
InChIInChI=1S/C13H17O2.3C4H9.Sn/c1-9-8-13(15)5-2-4-12(13)6-3-10(14)7-11(9)12;3*1-3-4-2;/h1,11,15H,2-8H2;3*1,3-4H2,2H3;
InChIKeyKPQKPQNPANZCNH-UHFFFAOYSA-N
XLogP6.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.34
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (4E,5aR,9aS)-5a-hydroxy-2-methyl-4-(tributylstannylmethylidene)-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[i]indene-3-carboxylate
CID 10030860
(4aR,6aS,10aS)-4a-hydroxy-6-methylidene-2,3,4,5,6a,7,9,10-octahydro-1H-benzo[i]inden-8-one
CID 10036416
(4aR,6E,6aR,10aS)-4a-hydroxy-6-(tributylstannylmethylidene)-2,3,4,5,6a,7,9,10-octahydro-1H-benzo[i]inden-8-one
CID 10346202
(3aS,5aR,9aS)-3a-hydroxy-5-methylidene-1,2,3,4,5a,6,8,9-octahydrocyclopenta[i]inden-7-one
CID 10352948
(3aR,5aS,9aS)-3a-hydroxy-5-methylidene-1,2,3,4,5a,6,8,9-octahydrocyclopenta[i]inden-7-one
CID 10375701
(1S,6R,7E,9R)-9-hydroxy-7-(tributylstannylmethylidene)tricyclo[7.5.0.01,6]tetradecan-4-one
CID 10392029
4a-hydroxy-4,4-dimethyl-2,5,6,7,8a,8b-hexahydro-1H-cyclopenta[a]inden-8-one
CID 10680450

Frequently Asked Questions

What is the IUPAC name of (5E)-3a-hydroxy-5-(tributylstannylmethylidene)-1,2,3,4,5a,6,8,9-octahydrocyclopenta[i]inden-7-one?
The IUPAC name of (5E)-3a-hydroxy-5-(tributylstannylmethylidene)-1,2,3,4,5a,6,8,9-octahydrocyclopenta[i]inden-7-one (CID 11755508) is (5E)-3a-hydroxy-5-(tributylstannylmethylidene)-1,2,3,4,5a,6,8,9-octahydrocyclopenta[i]inden-7-one.
What is the SMILES notation for (5E)-3a-hydroxy-5-(tributylstannylmethylidene)-1,2,3,4,5a,6,8,9-octahydrocyclopenta[i]inden-7-one?
The canonical SMILES for (5E)-3a-hydroxy-5-(tributylstannylmethylidene)-1,2,3,4,5a,6,8,9-octahydrocyclopenta[i]inden-7-one is CCCC[Sn](/C=C1\CC2(O)CCCC23CCC(=O)CC13)(CCCC)CCCC.
What is the InChIKey of (5E)-3a-hydroxy-5-(tributylstannylmethylidene)-1,2,3,4,5a,6,8,9-octahydrocyclopenta[i]inden-7-one?
The InChIKey is KPQKPQNPANZCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17O2.3C4H9.Sn/c1-9-8-13(15)5-2-4-12(13)6-3-10(14)7-11(9)12;3*1-3-4-2;/h1,11,15H,2-8H2;3*1,3-4H2,2H3;.
What are the key properties of (5E)-3a-hydroxy-5-(tributylstannylmethylidene)-1,2,3,4,5a,6,8,9-octahydrocyclopenta[i]inden-7-one?
(5E)-3a-hydroxy-5-(tributylstannylmethylidene)-1,2,3,4,5a,6,8,9-octahydrocyclopenta[i]inden-7-one has a molecular weight of 495.34 g/mol, XLogP of 6.98, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3a-hydroxy-5-(tributylstannylmethylidene)-1,2,3,4,5a,6,8,9-octahydrocyclopenta[i]inden-7-one is sourced from PubChem (CID 11755508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).