[3-[6-[[3-(1,3-dithiolane-2-carbonyloxy)-2-prop-2-enoyloxypropyl]peroxymethyl]naphthalene-2-carbonyl]oxy-2-prop-2-enoyloxypropyl] 1,3-dithiolane-2-carboxylate

C32H34O12S4 — CID 23389915

IUPAC[3-[6-[[3-(1,3-dithiolane-2-carbonyloxy)-2-prop-2-enoyloxypropyl]peroxymethyl]naphthalene-2-carbonyl]oxy-2-prop-2-enoyloxypropyl] 1,3-dithiolane-2-carboxylate
SMILESC=CC(=O)OC(COOCc1ccc2cc(C(=O)OCC(COC(=O)C3SCCS3)OC(=O)C=C)ccc2c1)COC(=O)C1SCCS1
InChIInChI=1S/C32H34O12S4/c1-3-26(33)43-24(17-39-29(36)31-45-9-10-46-31)16-38-28(35)23-8-7-21-13-20(5-6-22(21)14-23)15-41-42-19-25(44-27(34)4-2)18-40-30(37)32-47-11-12-48-32/h3-8,13-14,24-25,31-32H,1-2,9-12,15-19H2
InChIKeyJJUILYFILQGMSW-UHFFFAOYSA-N
MW738.88 g/mol
LogP4.34
Rot. Bonds18

About [3-[6-[[3-(1,3-dithiolane-2-carbonyloxy)-2-prop-2-enoyloxypropyl]peroxymethyl]naphthalene-2-carbonyl]oxy-2-prop-2-enoyloxypropyl] 1,3-dithiolane-2-carboxylate

[3-[6-[[3-(1,3-dithiolane-2-carbonyloxy)-2-prop-2-enoyloxypropyl]peroxymethyl]naphthalene-2-carbonyl]oxy-2-prop-2-enoyloxypropyl] 1,3-dithiolane-2-carboxylate (PubChem CID 23389915) has the molecular formula C32H34O12S4 and a molecular weight of 738.88 g/mol. Its IUPAC name is [3-[6-[[3-(1,3-dithiolane-2-carbonyloxy)-2-prop-2-enoyloxypropyl]peroxymethyl]naphthalene-2-carbonyl]oxy-2-prop-2-enoyloxypropyl] 1,3-dithiolane-2-carboxylate.

Molecular Properties

Compound Name[3-[6-[[3-(1,3-dithiolane-2-carbonyloxy)-2-prop-2-enoyloxypropyl]peroxymethyl]naphthalene-2-carbonyl]oxy-2-prop-2-enoyloxypropyl] 1,3-dithiolane-2-carboxylate
PubChem CID23389915
Molecular FormulaC32H34O12S4
Molecular Weight738.88 g/mol
Exact Mass738.09
IUPAC Name[3-[6-[[3-(1,3-dithiolane-2-carbonyloxy)-2-prop-2-enoyloxypropyl]peroxymethyl]naphthalene-2-carbonyl]oxy-2-prop-2-enoyloxypropyl] 1,3-dithiolane-2-carboxylate
SMILESC=CC(=O)OC(COOCc1ccc2cc(C(=O)OCC(COC(=O)C3SCCS3)OC(=O)C=C)ccc2c1)COC(=O)C1SCCS1
InChIInChI=1S/C32H34O12S4/c1-3-26(33)43-24(17-39-29(36)31-45-9-10-46-31)16-38-28(35)23-8-7-21-13-20(5-6-22(21)14-23)15-41-42-19-25(44-27(34)4-2)18-40-30(37)32-47-11-12-48-32/h3-8,13-14,24-25,31-32H,1-2,9-12,15-19H2
InChIKeyJJUILYFILQGMSW-UHFFFAOYSA-N
XLogP4.34
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.88
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

bis[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropyl] benzene-1,4-dicarboxylate
CID 91598090
4-[1-[4-[4-[2-(3-carboxyprop-2-enoyloxy)-3-(1,3-dithiolane-2-carbonyloxy)propoxy]phenoxy]phenoxy]-3-(1,3-dithiolane-2-carbonyloxy)propan-2-yl]oxy-4-oxobut-2-enoic acid
CID 74046790
[1-(1,3-dithiolane-2-carbonylsulfanyl)-3-[3-[3-(1,3-dithiolane-2-carbonylsulfanyl)-2-prop-2-enoyloxypropoxy]phenoxy]propan-2-yl] prop-2-enoate
CID 23389513
(E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-(1,3-dithiane-2-carbonyloxy)propoxy]phenyl]phenoxy]-3-(1,3-dithiane-2-carbonyloxy)propan-2-yl]oxy-4-oxobut-2-enoic acid
CID 23389944
4-(4-hydroxy-2-prop-2-enoyloxybutoxy)carbonylbenzoate
CID 71331175
4-[2,3-di(prop-2-enoyloxy)propoxy]benzoic acid
CID 122419882
CID 159481428
CID 159481428
anthracen-2-ylmethyl prop-2-enoate
CID 163424587
2,3-bis[(4-carbonochloridoylbenzoyl)oxy]propyl 4-carbonochloridoylbenzoate
CID 102069502
1,3-bis(4-hydroxyphenoxy)propan-2-yl prop-2-enoate
CID 58280736
methyl 6-prop-2-enylnaphthalene-2-carboxylate
CID 163936800
2-benzofuran-5-ylmethyl prop-2-enoate
CID 174509033

Frequently Asked Questions

What is the IUPAC name of [3-[6-[[3-(1,3-dithiolane-2-carbonyloxy)-2-prop-2-enoyloxypropyl]peroxymethyl]naphthalene-2-carbonyl]oxy-2-prop-2-enoyloxypropyl] 1,3-dithiolane-2-carboxylate?
The IUPAC name of [3-[6-[[3-(1,3-dithiolane-2-carbonyloxy)-2-prop-2-enoyloxypropyl]peroxymethyl]naphthalene-2-carbonyl]oxy-2-prop-2-enoyloxypropyl] 1,3-dithiolane-2-carboxylate (CID 23389915) is [3-[6-[[3-(1,3-dithiolane-2-carbonyloxy)-2-prop-2-enoyloxypropyl]peroxymethyl]naphthalene-2-carbonyl]oxy-2-prop-2-enoyloxypropyl] 1,3-dithiolane-2-carboxylate.
What is the SMILES notation for [3-[6-[[3-(1,3-dithiolane-2-carbonyloxy)-2-prop-2-enoyloxypropyl]peroxymethyl]naphthalene-2-carbonyl]oxy-2-prop-2-enoyloxypropyl] 1,3-dithiolane-2-carboxylate?
The canonical SMILES for [3-[6-[[3-(1,3-dithiolane-2-carbonyloxy)-2-prop-2-enoyloxypropyl]peroxymethyl]naphthalene-2-carbonyl]oxy-2-prop-2-enoyloxypropyl] 1,3-dithiolane-2-carboxylate is C=CC(=O)OC(COOCc1ccc2cc(C(=O)OCC(COC(=O)C3SCCS3)OC(=O)C=C)ccc2c1)COC(=O)C1SCCS1.
What is the InChIKey of [3-[6-[[3-(1,3-dithiolane-2-carbonyloxy)-2-prop-2-enoyloxypropyl]peroxymethyl]naphthalene-2-carbonyl]oxy-2-prop-2-enoyloxypropyl] 1,3-dithiolane-2-carboxylate?
The InChIKey is JJUILYFILQGMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O12S4/c1-3-26(33)43-24(17-39-29(36)31-45-9-10-46-31)16-38-28(35)23-8-7-21-13-20(5-6-22(21)14-23)15-41-42-19-25(44-27(34)4-2)18-40-30(37)32-47-11-12-48-32/h3-8,13-14,24-25,31-32H,1-2,9-12,15-19H2.
What are the key properties of [3-[6-[[3-(1,3-dithiolane-2-carbonyloxy)-2-prop-2-enoyloxypropyl]peroxymethyl]naphthalene-2-carbonyl]oxy-2-prop-2-enoyloxypropyl] 1,3-dithiolane-2-carboxylate?
[3-[6-[[3-(1,3-dithiolane-2-carbonyloxy)-2-prop-2-enoyloxypropyl]peroxymethyl]naphthalene-2-carbonyl]oxy-2-prop-2-enoyloxypropyl] 1,3-dithiolane-2-carboxylate has a molecular weight of 738.88 g/mol, XLogP of 4.34, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-[[3-(1,3-dithiolane-2-carbonyloxy)-2-prop-2-enoyloxypropyl]peroxymethyl]naphthalene-2-carbonyl]oxy-2-prop-2-enoyloxypropyl] 1,3-dithiolane-2-carboxylate is sourced from PubChem (CID 23389915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).