(4aR,6E,6aR,10aS)-4a-hydroxy-6-(tributylstannylmethylidene)-2,3,4,5,6a,7,9,10-octahydro-1H-benzo[i]inden-8-one

C26H46O2Sn — CID 10346202

IUPAC(4aR,6E,6aR,10aS)-4a-hydroxy-6-(tributylstannylmethylidene)-2,3,4,5,6a,7,9,10-octahydro-1H-benzo[i]inden-8-one
SMILESCCCC[Sn](/C=C1\C[C@]2(O)CCCC[C@@]23CCC(=O)C[C@@H]13)(CCCC)CCCC
InChIInChI=1S/C14H19O2.3C4H9.Sn/c1-10-9-14(16)6-3-2-5-13(14)7-4-11(15)8-12(10)13;3*1-3-4-2;/h1,12,16H,2-9H2;3*1,3-4H2,2H3;/t12-,13-,14+;;;;/m0..../s1
InChIKeyKGBDWVBQAMDRHH-QVBBUCMOSA-N
MW509.36 g/mol
LogP7.37
Rot. Bonds10

About (4aR,6E,6aR,10aS)-4a-hydroxy-6-(tributylstannylmethylidene)-2,3,4,5,6a,7,9,10-octahydro-1H-benzo[i]inden-8-one

(4aR,6E,6aR,10aS)-4a-hydroxy-6-(tributylstannylmethylidene)-2,3,4,5,6a,7,9,10-octahydro-1H-benzo[i]inden-8-one (PubChem CID 10346202) has the molecular formula C26H46O2Sn and a molecular weight of 509.36 g/mol. Its IUPAC name is (4aR,6E,6aR,10aS)-4a-hydroxy-6-(tributylstannylmethylidene)-2,3,4,5,6a,7,9,10-octahydro-1H-benzo[i]inden-8-one.

Molecular Properties

Compound Name(4aR,6E,6aR,10aS)-4a-hydroxy-6-(tributylstannylmethylidene)-2,3,4,5,6a,7,9,10-octahydro-1H-benzo[i]inden-8-one
PubChem CID10346202
Molecular FormulaC26H46O2Sn
Molecular Weight509.36 g/mol
Exact Mass510.25
IUPAC Name(4aR,6E,6aR,10aS)-4a-hydroxy-6-(tributylstannylmethylidene)-2,3,4,5,6a,7,9,10-octahydro-1H-benzo[i]inden-8-one
SMILESCCCC[Sn](/C=C1\C[C@]2(O)CCCC[C@@]23CCC(=O)C[C@@H]13)(CCCC)CCCC
InChIInChI=1S/C14H19O2.3C4H9.Sn/c1-10-9-14(16)6-3-2-5-13(14)7-4-11(15)8-12(10)13;3*1-3-4-2;/h1,12,16H,2-9H2;3*1,3-4H2,2H3;/t12-,13-,14+;;;;/m0..../s1
InChIKeyKGBDWVBQAMDRHH-QVBBUCMOSA-N
XLogP7.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.36
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aR,6E,6aR,10aS)-4a-hydroxy-6-(tributylstannylmethylidene)-2,3,4,5,6a,7,9,10-octahydro-1H-benzo[i]inden-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6E,6aR,10aS)-4a-hydroxy-6-(tributylstannylmethylidene)-2,3,4,5,6a,7,9,10-octahydro-1H-benzo[i]inden-8-one?
The IUPAC name of (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) is (4aR,6E,6aR,10aS)-4a-hydroxy-6-(tributylstannylmethylidene)-2,3,4,5,6a,7,9,10-octahydro-1H-benzo[i]inden-8-one.
What is the SMILES notation for (4aR,6E,6aR,10aS)-4a-hydroxy-6-(tributylstannylmethylidene)-2,3,4,5,6a,7,9,10-octahydro-1H-benzo[i]inden-8-one?
The canonical SMILES for (4aR,6E,6aR,10aS)-4a-hydroxy-6-(tributylstannylmethylidene)-2,3,4,5,6a,7,9,10-octahydro-1H-benzo[i]inden-8-one is CCCC[Sn](/C=C1\C[C@]2(O)CCCC[C@@]23CCC(=O)C[C@@H]13)(CCCC)CCCC.
What is the InChIKey of (4aR,6E,6aR,10aS)-4a-hydroxy-6-(tributylstannylmethylidene)-2,3,4,5,6a,7,9,10-octahydro-1H-benzo[i]inden-8-one?
The InChIKey is KGBDWVBQAMDRHH-QVBBUCMOSA-N. The full InChI is InChI=1S/C14H19O2.3C4H9.Sn/c1-10-9-14(16)6-3-2-5-13(14)7-4-11(15)8-12(10)13;3*1-3-4-2;/h1,12,16H,2-9H2;3*1,3-4H2,2H3;/t12-,13-,14+;;;;/m0..../s1.
What are the key properties of (4aR,6E,6aR,10aS)-4a-hydroxy-6-(tributylstannylmethylidene)-2,3,4,5,6a,7,9,10-octahydro-1H-benzo[i]inden-8-one?
(4aR,6E,6aR,10aS)-4a-hydroxy-6-(tributylstannylmethylidene)-2,3,4,5,6a,7,9,10-octahydro-1H-benzo[i]inden-8-one has a molecular weight of 509.36 g/mol, XLogP of 7.37, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6E,6aR,10aS)-4a-hydroxy-6-(tributylstannylmethylidene)-2,3,4,5,6a,7,9,10-octahydro-1H-benzo[i]inden-8-one is sourced from PubChem (CID 10346202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).