(2E,4E,6E)-7-(7-methoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid;molecular iodine

C21H26I2O5S — CID 54498353

IUPAC(2E,4E,6E)-7-(7-methoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid;molecular iodine
SMILESCOc1cc2c(cc1/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCS2(=O)=O.II
InChIInChI=1S/C21H26O5S.I2/c1-14(11-20(22)23)7-6-8-15(2)16-12-17-19(13-18(16)26-5)27(24,25)10-9-21(17,3)4;1-2/h6-8,11-13H,9-10H2,1-5H3,(H,22,23);/b7-6+,14-11+,15-8+;
InChIKeyYARUVOWVFBPSEG-WHZMGDAZSA-N
MW644.31 g/mol
LogP5.91
Rot. Bonds5

About (2E,4E,6E)-7-(7-methoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid;molecular iodine

(2E,4E,6E)-7-(7-methoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid;molecular iodine (PubChem CID 54498353) has the molecular formula C21H26I2O5S and a molecular weight of 644.31 g/mol. Its IUPAC name is (2E,4E,6E)-7-(7-methoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid;molecular iodine.

Molecular Properties

Compound Name(2E,4E,6E)-7-(7-methoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid;molecular iodine
PubChem CID54498353
Molecular FormulaC21H26I2O5S
Molecular Weight644.31 g/mol
Exact Mass643.96
IUPAC Name(2E,4E,6E)-7-(7-methoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid;molecular iodine
SMILESCOc1cc2c(cc1/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCS2(=O)=O.II
InChIInChI=1S/C21H26O5S.I2/c1-14(11-20(22)23)7-6-8-15(2)16-12-17-19(13-18(16)26-5)27(24,25)10-9-21(17,3)4;1-2/h6-8,11-13H,9-10H2,1-5H3,(H,22,23);/b7-6+,14-11+,15-8+;
InChIKeyYARUVOWVFBPSEG-WHZMGDAZSA-N
XLogP5.91
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.31
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E,6E)-7-(7-methoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid;molecular iodine with MolForge

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Related Compounds

7-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid
CID 54366013
(2E,4E,6Z)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoic acid
CID 88786097
(2E,4E,6Z)-7-[3-(5-hydroxypentoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methylocta-2,4,6-trienoic acid
CID 86754092
3-methyl-7-[5,5,8,8-tetramethyl-3-[(4-methylphenyl)methoxy]-6,7-dihydronaphthalen-2-yl]octa-2,4,6-trienoic acid
CID 57315797
(4E,6Z)-7-[3-[(4-tert-butylphenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methylocta-2,4,6-trienoic acid
CID 173246585
(Z)-3-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-enal
CID 10565161
(2E,4E,6Z)-8,8,8-trifluoro-7-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid
CID 86594542
1-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanone
CID 3017916
(4E,6Z)-7-(4-methoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 173292935
ethyl (2E)-7-(7-methoxy-3,3-dimethyl-1,2-dihydroinden-5-yl)-3-methylocta-2,4,6-trienoate
CID 88785211
7-(3,3-dimethyl-2H-1-benzothiophen-5-yl)-3-methylocta-2,4,6-trienoic acid
CID 54056410
(2E,4E,6Z)-7-(4,5-ditert-butyl-2-propoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 142517714

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-7-(7-methoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid;molecular iodine?
The IUPAC name of (2E,4E,6E)-7-(7-methoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid;molecular iodine (CID 54498353) is (2E,4E,6E)-7-(7-methoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid;molecular iodine.
What is the SMILES notation for (2E,4E,6E)-7-(7-methoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid;molecular iodine?
The canonical SMILES for (2E,4E,6E)-7-(7-methoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid;molecular iodine is COc1cc2c(cc1/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCS2(=O)=O.II.
What is the InChIKey of (2E,4E,6E)-7-(7-methoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid;molecular iodine?
The InChIKey is YARUVOWVFBPSEG-WHZMGDAZSA-N. The full InChI is InChI=1S/C21H26O5S.I2/c1-14(11-20(22)23)7-6-8-15(2)16-12-17-19(13-18(16)26-5)27(24,25)10-9-21(17,3)4;1-2/h6-8,11-13H,9-10H2,1-5H3,(H,22,23);/b7-6+,14-11+,15-8+;.
What are the key properties of (2E,4E,6E)-7-(7-methoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid;molecular iodine?
(2E,4E,6E)-7-(7-methoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid;molecular iodine has a molecular weight of 644.31 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-7-(7-methoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)-3-methylocta-2,4,6-trienoic acid;molecular iodine is sourced from PubChem (CID 54498353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).