[3-[4-[2-[4-[3-(1,3-dithiane-2-carbonyloxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 1,3-dithiane-2-carboxylate

C31H40O8S4 — CID 23389871

IUPAC[3-[4-[2-[4-[3-(1,3-dithiane-2-carbonyloxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 1,3-dithiane-2-carboxylate
SMILESCC(C)(c1ccc(OCC(O)COC(=O)C2SCCCS2)cc1)c1ccc(OCC(O)COC(=O)C2SCCCS2)cc1
InChIInChI=1S/C31H40O8S4/c1-31(2,21-5-9-25(10-6-21)36-17-23(32)19-38-27(34)29-40-13-3-14-41-29)22-7-11-26(12-8-22)37-18-24(33)20-39-28(35)30-42-15-4-16-43-30/h5-12,23-24,29-30,32-33H,3-4,13-20H2,1-2H3
InChIKeyZUDBMDYLHUPVFE-UHFFFAOYSA-N
MW668.92 g/mol
LogP4.97
Rot. Bonds14

About [3-[4-[2-[4-[3-(1,3-dithiane-2-carbonyloxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 1,3-dithiane-2-carboxylate

[3-[4-[2-[4-[3-(1,3-dithiane-2-carbonyloxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 1,3-dithiane-2-carboxylate (PubChem CID 23389871) has the molecular formula C31H40O8S4 and a molecular weight of 668.92 g/mol. Its IUPAC name is [3-[4-[2-[4-[3-(1,3-dithiane-2-carbonyloxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 1,3-dithiane-2-carboxylate.

Molecular Properties

Compound Name[3-[4-[2-[4-[3-(1,3-dithiane-2-carbonyloxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 1,3-dithiane-2-carboxylate
PubChem CID23389871
Molecular FormulaC31H40O8S4
Molecular Weight668.92 g/mol
Exact Mass668.16
IUPAC Name[3-[4-[2-[4-[3-(1,3-dithiane-2-carbonyloxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 1,3-dithiane-2-carboxylate
SMILESCC(C)(c1ccc(OCC(O)COC(=O)C2SCCCS2)cc1)c1ccc(OCC(O)COC(=O)C2SCCCS2)cc1
InChIInChI=1S/C31H40O8S4/c1-31(2,21-5-9-25(10-6-21)36-17-23(32)19-38-27(34)29-40-13-3-14-41-29)22-7-11-26(12-8-22)37-18-24(33)20-39-28(35)30-42-15-4-16-43-30/h5-12,23-24,29-30,32-33H,3-4,13-20H2,1-2H3
InChIKeyZUDBMDYLHUPVFE-UHFFFAOYSA-N
XLogP4.97
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.92
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [3-[4-[2-[4-[3-(1,3-dithiane-2-carbonyloxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 1,3-dithiane-2-carboxylate with MolForge

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Related Compounds

[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-phenoxycarbonyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] phenyl carbonate
CID 139915038
(2S)-1-[4-[2-[4-[(2S)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974246
(2S)-1-[4-[2-[4-[(2R)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974245
4-hydroxy-5-[4-[2-[4-(2-hydroxy-4-oxopentoxy)phenyl]propan-2-yl]phenoxy]pentan-2-one
CID 22981470
1,3-bis[4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 20661045
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;methanamine
CID 91550774
[3-[4-[2-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate
CID 166781676
4-[3-[4-[2-[4-[3-(4-formylphenoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]benzaldehyde
CID 100967393
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 159105635
2-O-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[5-methyl-2-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexanecarbonyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] 1-O-(2-prop-2-enoyloxyethyl) 4-methylcyclohexane-1,2-dicarboxylate
CID 170238562
1-[4-[2-[4-(thiiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol
CID 22975905
[3-[4-[2-[4-(3-buta-1,3-dien-2-yloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate
CID 58121998

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-[4-[3-(1,3-dithiane-2-carbonyloxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 1,3-dithiane-2-carboxylate?
The IUPAC name of [3-[4-[2-[4-[3-(1,3-dithiane-2-carbonyloxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 1,3-dithiane-2-carboxylate (CID 23389871) is [3-[4-[2-[4-[3-(1,3-dithiane-2-carbonyloxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 1,3-dithiane-2-carboxylate.
What is the SMILES notation for [3-[4-[2-[4-[3-(1,3-dithiane-2-carbonyloxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 1,3-dithiane-2-carboxylate?
The canonical SMILES for [3-[4-[2-[4-[3-(1,3-dithiane-2-carbonyloxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 1,3-dithiane-2-carboxylate is CC(C)(c1ccc(OCC(O)COC(=O)C2SCCCS2)cc1)c1ccc(OCC(O)COC(=O)C2SCCCS2)cc1.
What is the InChIKey of [3-[4-[2-[4-[3-(1,3-dithiane-2-carbonyloxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 1,3-dithiane-2-carboxylate?
The InChIKey is ZUDBMDYLHUPVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O8S4/c1-31(2,21-5-9-25(10-6-21)36-17-23(32)19-38-27(34)29-40-13-3-14-41-29)22-7-11-26(12-8-22)37-18-24(33)20-39-28(35)30-42-15-4-16-43-30/h5-12,23-24,29-30,32-33H,3-4,13-20H2,1-2H3.
What are the key properties of [3-[4-[2-[4-[3-(1,3-dithiane-2-carbonyloxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 1,3-dithiane-2-carboxylate?
[3-[4-[2-[4-[3-(1,3-dithiane-2-carbonyloxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 1,3-dithiane-2-carboxylate has a molecular weight of 668.92 g/mol, XLogP of 4.97, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-[4-[3-(1,3-dithiane-2-carbonyloxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 1,3-dithiane-2-carboxylate is sourced from PubChem (CID 23389871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).