(2-methoxyphenyl)methyl 2-[[1-[(2-methoxyphenyl)methoxy]-1-oxopropan-2-yl]disulfanyl]propanoate

C22H26O6S2 — CID 22418608

IUPAC(2-methoxyphenyl)methyl 2-[[1-[(2-methoxyphenyl)methoxy]-1-oxopropan-2-yl]disulfanyl]propanoate
SMILESCOc1ccccc1COC(=O)C(C)SSC(C)C(=O)OCc1ccccc1OC
InChIInChI=1S/C22H26O6S2/c1-15(21(23)27-13-17-9-5-7-11-19(17)25-3)29-30-16(2)22(24)28-14-18-10-6-8-12-20(18)26-4/h5-12,15-16H,13-14H2,1-4H3
InChIKeyNLDGZAGMTAMMMS-UHFFFAOYSA-N
MW450.58 g/mol
LogP4.65
Rot. Bonds11

About (2-methoxyphenyl)methyl 2-[[1-[(2-methoxyphenyl)methoxy]-1-oxopropan-2-yl]disulfanyl]propanoate

(2-methoxyphenyl)methyl 2-[[1-[(2-methoxyphenyl)methoxy]-1-oxopropan-2-yl]disulfanyl]propanoate (PubChem CID 22418608) has the molecular formula C22H26O6S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is (2-methoxyphenyl)methyl 2-[[1-[(2-methoxyphenyl)methoxy]-1-oxopropan-2-yl]disulfanyl]propanoate.

Molecular Properties

Compound Name(2-methoxyphenyl)methyl 2-[[1-[(2-methoxyphenyl)methoxy]-1-oxopropan-2-yl]disulfanyl]propanoate
PubChem CID22418608
Molecular FormulaC22H26O6S2
Molecular Weight450.58 g/mol
Exact Mass450.12
IUPAC Name(2-methoxyphenyl)methyl 2-[[1-[(2-methoxyphenyl)methoxy]-1-oxopropan-2-yl]disulfanyl]propanoate
SMILESCOc1ccccc1COC(=O)C(C)SSC(C)C(=O)OCc1ccccc1OC
InChIInChI=1S/C22H26O6S2/c1-15(21(23)27-13-17-9-5-7-11-19(17)25-3)29-30-16(2)22(24)28-14-18-10-6-8-12-20(18)26-4/h5-12,15-16H,13-14H2,1-4H3
InChIKeyNLDGZAGMTAMMMS-UHFFFAOYSA-N
XLogP4.65
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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(2-(111C)methoxyphenyl)methanol
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1-(2-methoxyphenyl)-4-methylpentan-3-one
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Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl)methyl 2-[[1-[(2-methoxyphenyl)methoxy]-1-oxopropan-2-yl]disulfanyl]propanoate?
The IUPAC name of (2-methoxyphenyl)methyl 2-[[1-[(2-methoxyphenyl)methoxy]-1-oxopropan-2-yl]disulfanyl]propanoate (CID 22418608) is (2-methoxyphenyl)methyl 2-[[1-[(2-methoxyphenyl)methoxy]-1-oxopropan-2-yl]disulfanyl]propanoate.
What is the SMILES notation for (2-methoxyphenyl)methyl 2-[[1-[(2-methoxyphenyl)methoxy]-1-oxopropan-2-yl]disulfanyl]propanoate?
The canonical SMILES for (2-methoxyphenyl)methyl 2-[[1-[(2-methoxyphenyl)methoxy]-1-oxopropan-2-yl]disulfanyl]propanoate is COc1ccccc1COC(=O)C(C)SSC(C)C(=O)OCc1ccccc1OC.
What is the InChIKey of (2-methoxyphenyl)methyl 2-[[1-[(2-methoxyphenyl)methoxy]-1-oxopropan-2-yl]disulfanyl]propanoate?
The InChIKey is NLDGZAGMTAMMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O6S2/c1-15(21(23)27-13-17-9-5-7-11-19(17)25-3)29-30-16(2)22(24)28-14-18-10-6-8-12-20(18)26-4/h5-12,15-16H,13-14H2,1-4H3.
What are the key properties of (2-methoxyphenyl)methyl 2-[[1-[(2-methoxyphenyl)methoxy]-1-oxopropan-2-yl]disulfanyl]propanoate?
(2-methoxyphenyl)methyl 2-[[1-[(2-methoxyphenyl)methoxy]-1-oxopropan-2-yl]disulfanyl]propanoate has a molecular weight of 450.58 g/mol, XLogP of 4.65, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl)methyl 2-[[1-[(2-methoxyphenyl)methoxy]-1-oxopropan-2-yl]disulfanyl]propanoate is sourced from PubChem (CID 22418608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).