(2S,4R)-6-phenylmethoxy-1-(2-tributylstannyl-1,3-dithian-2-yl)hexane-2,4-diol

C29H52O3S2Sn — CID 11050449

IUPAC(2S,4R)-6-phenylmethoxy-1-(2-tributylstannyl-1,3-dithian-2-yl)hexane-2,4-diol
SMILESCCCC[Sn](CCCC)(CCCC)C1(C[C@@H](O)C[C@H](O)CCOCc2ccccc2)SCCCS1
InChIInChI=1S/C17H25O3S2.3C4H9.Sn/c18-15(7-8-20-13-14-5-2-1-3-6-14)11-16(19)12-17-21-9-4-10-22-17;3*1-3-4-2;/h1-3,5-6,15-16,18-19H,4,7-13H2;3*1,3-4H2,2H3;/t15-,16+;;;;/m1..../s1
InChIKeyJYBJKDWQFDECDO-KKKOUCRWSA-N
MW631.58 g/mol
LogP8.05
Rot. Bonds19

About (2S,4R)-6-phenylmethoxy-1-(2-tributylstannyl-1,3-dithian-2-yl)hexane-2,4-diol

(2S,4R)-6-phenylmethoxy-1-(2-tributylstannyl-1,3-dithian-2-yl)hexane-2,4-diol (PubChem CID 11050449) has the molecular formula C29H52O3S2Sn and a molecular weight of 631.58 g/mol. Its IUPAC name is (2S,4R)-6-phenylmethoxy-1-(2-tributylstannyl-1,3-dithian-2-yl)hexane-2,4-diol.

Molecular Properties

Compound Name(2S,4R)-6-phenylmethoxy-1-(2-tributylstannyl-1,3-dithian-2-yl)hexane-2,4-diol
PubChem CID11050449
Molecular FormulaC29H52O3S2Sn
Molecular Weight631.58 g/mol
Exact Mass632.24
IUPAC Name(2S,4R)-6-phenylmethoxy-1-(2-tributylstannyl-1,3-dithian-2-yl)hexane-2,4-diol
SMILESCCCC[Sn](CCCC)(CCCC)C1(C[C@@H](O)C[C@H](O)CCOCc2ccccc2)SCCCS1
InChIInChI=1S/C17H25O3S2.3C4H9.Sn/c18-15(7-8-20-13-14-5-2-1-3-6-14)11-16(19)12-17-21-9-4-10-22-17;3*1-3-4-2;/h1-3,5-6,15-16,18-19H,4,7-13H2;3*1,3-4H2,2H3;/t15-,16+;;;;/m1..../s1
InChIKeyJYBJKDWQFDECDO-KKKOUCRWSA-N
XLogP8.05
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.58
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-6-phenylmethoxy-1-(2-tributylstannyl-1,3-dithian-2-yl)hexane-2,4-diol?
The IUPAC name of (2S,4R)-6-phenylmethoxy-1-(2-tributylstannyl-1,3-dithian-2-yl)hexane-2,4-diol (CID 11050449) is (2S,4R)-6-phenylmethoxy-1-(2-tributylstannyl-1,3-dithian-2-yl)hexane-2,4-diol.
What is the SMILES notation for (2S,4R)-6-phenylmethoxy-1-(2-tributylstannyl-1,3-dithian-2-yl)hexane-2,4-diol?
The canonical SMILES for (2S,4R)-6-phenylmethoxy-1-(2-tributylstannyl-1,3-dithian-2-yl)hexane-2,4-diol is CCCC[Sn](CCCC)(CCCC)C1(C[C@@H](O)C[C@H](O)CCOCc2ccccc2)SCCCS1.
What is the InChIKey of (2S,4R)-6-phenylmethoxy-1-(2-tributylstannyl-1,3-dithian-2-yl)hexane-2,4-diol?
The InChIKey is JYBJKDWQFDECDO-KKKOUCRWSA-N. The full InChI is InChI=1S/C17H25O3S2.3C4H9.Sn/c18-15(7-8-20-13-14-5-2-1-3-6-14)11-16(19)12-17-21-9-4-10-22-17;3*1-3-4-2;/h1-3,5-6,15-16,18-19H,4,7-13H2;3*1,3-4H2,2H3;/t15-,16+;;;;/m1..../s1.
What are the key properties of (2S,4R)-6-phenylmethoxy-1-(2-tributylstannyl-1,3-dithian-2-yl)hexane-2,4-diol?
(2S,4R)-6-phenylmethoxy-1-(2-tributylstannyl-1,3-dithian-2-yl)hexane-2,4-diol has a molecular weight of 631.58 g/mol, XLogP of 8.05, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-6-phenylmethoxy-1-(2-tributylstannyl-1,3-dithian-2-yl)hexane-2,4-diol is sourced from PubChem (CID 11050449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).