ethyl 3-[4-[(Z)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfanyl-2-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate

C28H26O9S2 — CID 10175150

IUPACethyl 3-[4-[(Z)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfanyl-2-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate
SMILESCCOC(=O)C1(CSc2ccc(/C=C/C(=O)OC)cc2)OC(=O)C(=O)C1Sc1ccc(/C=C\C(=O)OC)cc1
InChIInChI=1S/C28H26O9S2/c1-4-36-27(33)28(17-38-20-11-5-18(6-12-20)9-15-22(29)34-2)25(24(31)26(32)37-28)39-21-13-7-19(8-14-21)10-16-23(30)35-3/h5-16,25H,4,17H2,1-3H3/b15-9+,16-10-
InChIKeyLVQBUSMIGXMTKH-TYVLLQCESA-N
MW570.64 g/mol
LogP3.74
Rot. Bonds11

About ethyl 3-[4-[(Z)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfanyl-2-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate

ethyl 3-[4-[(Z)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfanyl-2-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate (PubChem CID 10175150) has the molecular formula C28H26O9S2 and a molecular weight of 570.64 g/mol. Its IUPAC name is ethyl 3-[4-[(Z)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfanyl-2-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-[(Z)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfanyl-2-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate
PubChem CID10175150
Molecular FormulaC28H26O9S2
Molecular Weight570.64 g/mol
Exact Mass570.10
IUPAC Nameethyl 3-[4-[(Z)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfanyl-2-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate
SMILESCCOC(=O)C1(CSc2ccc(/C=C/C(=O)OC)cc2)OC(=O)C(=O)C1Sc1ccc(/C=C\C(=O)OC)cc1
InChIInChI=1S/C28H26O9S2/c1-4-36-27(33)28(17-38-20-11-5-18(6-12-20)9-15-22(29)34-2)25(24(31)26(32)37-28)39-21-13-7-19(8-14-21)10-16-23(30)35-3/h5-16,25H,4,17H2,1-3H3/b15-9+,16-10-
InChIKeyLVQBUSMIGXMTKH-TYVLLQCESA-N
XLogP3.74
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.64
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3-[4-[(Z)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfanyl-2-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(Z)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfanyl-2-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate?
The IUPAC name of ethyl 3-[4-[(Z)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfanyl-2-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate (CID 10175150) is ethyl 3-[4-[(Z)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfanyl-2-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate.
What is the SMILES notation for ethyl 3-[4-[(Z)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfanyl-2-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate?
The canonical SMILES for ethyl 3-[4-[(Z)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfanyl-2-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate is CCOC(=O)C1(CSc2ccc(/C=C/C(=O)OC)cc2)OC(=O)C(=O)C1Sc1ccc(/C=C\C(=O)OC)cc1.
What is the InChIKey of ethyl 3-[4-[(Z)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfanyl-2-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate?
The InChIKey is LVQBUSMIGXMTKH-TYVLLQCESA-N. The full InChI is InChI=1S/C28H26O9S2/c1-4-36-27(33)28(17-38-20-11-5-18(6-12-20)9-15-22(29)34-2)25(24(31)26(32)37-28)39-21-13-7-19(8-14-21)10-16-23(30)35-3/h5-16,25H,4,17H2,1-3H3/b15-9+,16-10-.
What are the key properties of ethyl 3-[4-[(Z)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfanyl-2-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate?
ethyl 3-[4-[(Z)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfanyl-2-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate has a molecular weight of 570.64 g/mol, XLogP of 3.74, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(Z)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfanyl-2-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfanylmethyl]-4,5-dioxooxolane-2-carboxylate is sourced from PubChem (CID 10175150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).