(2R)-4-(2-methyl-1,3-dithiolan-2-yl)-2-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]butanoic acid

C29H54O4S2Sn — CID 177428143

IUPAC(2R)-4-(2-methyl-1,3-dithiolan-2-yl)-2-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]butanoic acid
SMILESCCCC[Sn](/C=C/[C@@H]1OC(C)(C)O[C@@H]([C@@H](CCC2(C)SCCS2)C(=O)O)[C@H]1C)(CCCC)CCCC
InChIInChI=1S/C17H27O4S2.3C4H9.Sn/c1-6-13-11(2)14(21-16(3,4)20-13)12(15(18)19)7-8-17(5)22-9-10-23-17;3*1-3-4-2;/h1,6,11-14H,7-10H2,2-5H3,(H,18,19);3*1,3-4H2,2H3;/t11-,12+,13-,14+;;;;/m0..../s1
InChIKeyFELZPVJDPOGFLN-JBLKBCCSSA-N
MW649.59 g/mol
LogP8.76
Rot. Bonds16

About (2R)-4-(2-methyl-1,3-dithiolan-2-yl)-2-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]butanoic acid

(2R)-4-(2-methyl-1,3-dithiolan-2-yl)-2-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]butanoic acid (PubChem CID 177428143) has the molecular formula C29H54O4S2Sn and a molecular weight of 649.59 g/mol. Its IUPAC name is (2R)-4-(2-methyl-1,3-dithiolan-2-yl)-2-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]butanoic acid.

Molecular Properties

Compound Name(2R)-4-(2-methyl-1,3-dithiolan-2-yl)-2-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]butanoic acid
PubChem CID177428143
Molecular FormulaC29H54O4S2Sn
Molecular Weight649.59 g/mol
Exact Mass650.25
IUPAC Name(2R)-4-(2-methyl-1,3-dithiolan-2-yl)-2-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]butanoic acid
SMILESCCCC[Sn](/C=C/[C@@H]1OC(C)(C)O[C@@H]([C@@H](CCC2(C)SCCS2)C(=O)O)[C@H]1C)(CCCC)CCCC
InChIInChI=1S/C17H27O4S2.3C4H9.Sn/c1-6-13-11(2)14(21-16(3,4)20-13)12(15(18)19)7-8-17(5)22-9-10-23-17;3*1-3-4-2;/h1,6,11-14H,7-10H2,2-5H3,(H,18,19);3*1,3-4H2,2H3;/t11-,12+,13-,14+;;;;/m0..../s1
InChIKeyFELZPVJDPOGFLN-JBLKBCCSSA-N
XLogP8.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.59
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-4-(2-methyl-1,3-dithiolan-2-yl)-2-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2-methyl-1,3-dithiolan-2-yl)-2-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]butanoic acid?
The IUPAC name of (2R)-4-(2-methyl-1,3-dithiolan-2-yl)-2-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]butanoic acid (CID 177428143) is (2R)-4-(2-methyl-1,3-dithiolan-2-yl)-2-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]butanoic acid.
What is the SMILES notation for (2R)-4-(2-methyl-1,3-dithiolan-2-yl)-2-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]butanoic acid?
The canonical SMILES for (2R)-4-(2-methyl-1,3-dithiolan-2-yl)-2-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]butanoic acid is CCCC[Sn](/C=C/[C@@H]1OC(C)(C)O[C@@H]([C@@H](CCC2(C)SCCS2)C(=O)O)[C@H]1C)(CCCC)CCCC.
What is the InChIKey of (2R)-4-(2-methyl-1,3-dithiolan-2-yl)-2-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]butanoic acid?
The InChIKey is FELZPVJDPOGFLN-JBLKBCCSSA-N. The full InChI is InChI=1S/C17H27O4S2.3C4H9.Sn/c1-6-13-11(2)14(21-16(3,4)20-13)12(15(18)19)7-8-17(5)22-9-10-23-17;3*1-3-4-2;/h1,6,11-14H,7-10H2,2-5H3,(H,18,19);3*1,3-4H2,2H3;/t11-,12+,13-,14+;;;;/m0..../s1.
What are the key properties of (2R)-4-(2-methyl-1,3-dithiolan-2-yl)-2-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]butanoic acid?
(2R)-4-(2-methyl-1,3-dithiolan-2-yl)-2-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]butanoic acid has a molecular weight of 649.59 g/mol, XLogP of 8.76, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2-methyl-1,3-dithiolan-2-yl)-2-[(4R,5R,6R)-2,2,5-trimethyl-6-[(E)-2-tributylstannylethenyl]-1,3-dioxan-4-yl]butanoic acid is sourced from PubChem (CID 177428143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).