[(1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroinden-5-yl]-tributylstannane

C26H50OSn — CID 11431950

IUPAC[(1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroinden-5-yl]-tributylstannane
SMILESCCCC[Sn](CCCC)(CCCC)C1=C[C@H]2CC[C@H](OC(C)(C)C)[C@@]2(C)CC1
InChIInChI=1S/C14H23O.3C4H9.Sn/c1-13(2,3)15-12-9-8-11-7-5-6-10-14(11,12)4;3*1-3-4-2;/h7,11-12H,6,8-10H2,1-4H3;3*1,3-4H2,2H3;/t11-,12-,14-;;;;/m0..../s1
InChIKeyCWZGTTUFAFLMED-QGHSGEOSSA-N
MW497.40 g/mol
LogP8.69
Rot. Bonds11

About [(1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroinden-5-yl]-tributylstannane

[(1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroinden-5-yl]-tributylstannane (PubChem CID 11431950) has the molecular formula C26H50OSn and a molecular weight of 497.40 g/mol. Its IUPAC name is [(1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroinden-5-yl]-tributylstannane.

Molecular Properties

Compound Name[(1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroinden-5-yl]-tributylstannane
PubChem CID11431950
Molecular FormulaC26H50OSn
Molecular Weight497.40 g/mol
Exact Mass498.29
IUPAC Name[(1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroinden-5-yl]-tributylstannane
SMILESCCCC[Sn](CCCC)(CCCC)C1=C[C@H]2CC[C@H](OC(C)(C)C)[C@@]2(C)CC1
InChIInChI=1S/C14H23O.3C4H9.Sn/c1-13(2,3)15-12-9-8-11-7-5-6-10-14(11,12)4;3*1-3-4-2;/h7,11-12H,6,8-10H2,1-4H3;3*1,3-4H2,2H3;/t11-,12-,14-;;;;/m0..../s1
InChIKeyCWZGTTUFAFLMED-QGHSGEOSSA-N
XLogP8.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.40
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroinden-5-yl]-tributylstannane?
The IUPAC name of [(1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroinden-5-yl]-tributylstannane (CID 11431950) is [(1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroinden-5-yl]-tributylstannane.
What is the SMILES notation for [(1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroinden-5-yl]-tributylstannane?
The canonical SMILES for [(1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroinden-5-yl]-tributylstannane is CCCC[Sn](CCCC)(CCCC)C1=C[C@H]2CC[C@H](OC(C)(C)C)[C@@]2(C)CC1.
What is the InChIKey of [(1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroinden-5-yl]-tributylstannane?
The InChIKey is CWZGTTUFAFLMED-QGHSGEOSSA-N. The full InChI is InChI=1S/C14H23O.3C4H9.Sn/c1-13(2,3)15-12-9-8-11-7-5-6-10-14(11,12)4;3*1-3-4-2;/h7,11-12H,6,8-10H2,1-4H3;3*1,3-4H2,2H3;/t11-,12-,14-;;;;/m0..../s1.
What are the key properties of [(1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroinden-5-yl]-tributylstannane?
[(1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroinden-5-yl]-tributylstannane has a molecular weight of 497.40 g/mol, XLogP of 8.69, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroinden-5-yl]-tributylstannane is sourced from PubChem (CID 11431950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).