(1R,6Z)-1-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-methyl-1,3-dithian-2-yl)propyl]-1,3-dithian-2-yl]-1,4,5,8-tetrahydro-2-benzoxecin-3-one

C31H48O3S4Si — CID 25068345

IUPAC(1R,6Z)-1-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-methyl-1,3-dithian-2-yl)propyl]-1,3-dithian-2-yl]-1,4,5,8-tetrahydro-2-benzoxecin-3-one
SMILESCC1(C[C@H](CC2([C@@H]3OC(=O)CC/C=C\Cc4ccccc43)SCCCS2)O[Si](C)(C)C(C)(C)C)SCCCS1
InChIInChI=1S/C31H48O3S4Si/c1-29(2,3)39(5,6)34-25(22-30(4)35-18-12-19-36-30)23-31(37-20-13-21-38-31)28-26-16-11-10-15-24(26)14-8-7-9-17-27(32)33-28/h7-8,10-11,15-16,25,28H,9,12-14,17-23H2,1-6H3/b8-7-/t25-,28-/m1/s1
InChIKeyWBQVIGQENBTQCK-XWFBATHESA-N
MW625.08 g/mol
LogP9.49
Rot. Bonds7

About (1R,6Z)-1-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-methyl-1,3-dithian-2-yl)propyl]-1,3-dithian-2-yl]-1,4,5,8-tetrahydro-2-benzoxecin-3-one

(1R,6Z)-1-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-methyl-1,3-dithian-2-yl)propyl]-1,3-dithian-2-yl]-1,4,5,8-tetrahydro-2-benzoxecin-3-one (PubChem CID 25068345) has the molecular formula C31H48O3S4Si and a molecular weight of 625.08 g/mol. Its IUPAC name is (1R,6Z)-1-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-methyl-1,3-dithian-2-yl)propyl]-1,3-dithian-2-yl]-1,4,5,8-tetrahydro-2-benzoxecin-3-one.

Molecular Properties

Compound Name(1R,6Z)-1-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-methyl-1,3-dithian-2-yl)propyl]-1,3-dithian-2-yl]-1,4,5,8-tetrahydro-2-benzoxecin-3-one
PubChem CID25068345
Molecular FormulaC31H48O3S4Si
Molecular Weight625.08 g/mol
Exact Mass624.23
IUPAC Name(1R,6Z)-1-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-methyl-1,3-dithian-2-yl)propyl]-1,3-dithian-2-yl]-1,4,5,8-tetrahydro-2-benzoxecin-3-one
SMILESCC1(C[C@H](CC2([C@@H]3OC(=O)CC/C=C\Cc4ccccc43)SCCCS2)O[Si](C)(C)C(C)(C)C)SCCCS1
InChIInChI=1S/C31H48O3S4Si/c1-29(2,3)39(5,6)34-25(22-30(4)35-18-12-19-36-30)23-31(37-20-13-21-38-31)28-26-16-11-10-15-24(26)14-8-7-9-17-27(32)33-28/h7-8,10-11,15-16,25,28H,9,12-14,17-23H2,1-6H3/b8-7-/t25-,28-/m1/s1
InChIKeyWBQVIGQENBTQCK-XWFBATHESA-N
XLogP9.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.08
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,6Z)-1-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-methyl-1,3-dithian-2-yl)propyl]-1,3-dithian-2-yl]-1,4,5,8-tetrahydro-2-benzoxecin-3-one?
The IUPAC name of (1R,6Z)-1-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-methyl-1,3-dithian-2-yl)propyl]-1,3-dithian-2-yl]-1,4,5,8-tetrahydro-2-benzoxecin-3-one (CID 25068345) is (1R,6Z)-1-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-methyl-1,3-dithian-2-yl)propyl]-1,3-dithian-2-yl]-1,4,5,8-tetrahydro-2-benzoxecin-3-one.
What is the SMILES notation for (1R,6Z)-1-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-methyl-1,3-dithian-2-yl)propyl]-1,3-dithian-2-yl]-1,4,5,8-tetrahydro-2-benzoxecin-3-one?
The canonical SMILES for (1R,6Z)-1-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-methyl-1,3-dithian-2-yl)propyl]-1,3-dithian-2-yl]-1,4,5,8-tetrahydro-2-benzoxecin-3-one is CC1(C[C@H](CC2([C@@H]3OC(=O)CC/C=C\Cc4ccccc43)SCCCS2)O[Si](C)(C)C(C)(C)C)SCCCS1.
What is the InChIKey of (1R,6Z)-1-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-methyl-1,3-dithian-2-yl)propyl]-1,3-dithian-2-yl]-1,4,5,8-tetrahydro-2-benzoxecin-3-one?
The InChIKey is WBQVIGQENBTQCK-XWFBATHESA-N. The full InChI is InChI=1S/C31H48O3S4Si/c1-29(2,3)39(5,6)34-25(22-30(4)35-18-12-19-36-30)23-31(37-20-13-21-38-31)28-26-16-11-10-15-24(26)14-8-7-9-17-27(32)33-28/h7-8,10-11,15-16,25,28H,9,12-14,17-23H2,1-6H3/b8-7-/t25-,28-/m1/s1.
What are the key properties of (1R,6Z)-1-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-methyl-1,3-dithian-2-yl)propyl]-1,3-dithian-2-yl]-1,4,5,8-tetrahydro-2-benzoxecin-3-one?
(1R,6Z)-1-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-methyl-1,3-dithian-2-yl)propyl]-1,3-dithian-2-yl]-1,4,5,8-tetrahydro-2-benzoxecin-3-one has a molecular weight of 625.08 g/mol, XLogP of 9.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6Z)-1-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(2-methyl-1,3-dithian-2-yl)propyl]-1,3-dithian-2-yl]-1,4,5,8-tetrahydro-2-benzoxecin-3-one is sourced from PubChem (CID 25068345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).