1-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 4-O-(2,4,6-triiodophenyl) butanedioate

C39H55I3O5 — CID 71715415

IUPAC1-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 4-O-(2,4,6-triiodophenyl) butanedioate
SMILESCc1c(C)c2c(c(C)c1OC(=O)CCC(=O)Oc1c(I)cc(I)cc1I)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C39H55I3O5/c1-24(2)12-9-13-25(3)14-10-15-26(4)16-11-20-39(8)21-19-31-29(7)36(27(5)28(6)37(31)47-39)45-34(43)17-18-35(44)46-38-32(41)22-30(40)23-33(38)42/h22-26H,9-21H2,1-8H3
InChIKeyNYIDREYZSFSERW-UHFFFAOYSA-N
MW984.58 g/mol
LogP12.24
Rot. Bonds17

About 1-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 4-O-(2,4,6-triiodophenyl) butanedioate

1-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 4-O-(2,4,6-triiodophenyl) butanedioate (PubChem CID 71715415) has the molecular formula C39H55I3O5 and a molecular weight of 984.58 g/mol. Its IUPAC name is 1-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 4-O-(2,4,6-triiodophenyl) butanedioate.

Molecular Properties

Compound Name1-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 4-O-(2,4,6-triiodophenyl) butanedioate
PubChem CID71715415
Molecular FormulaC39H55I3O5
Molecular Weight984.58 g/mol
Exact Mass984.12
IUPAC Name1-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 4-O-(2,4,6-triiodophenyl) butanedioate
SMILESCc1c(C)c2c(c(C)c1OC(=O)CCC(=O)Oc1c(I)cc(I)cc1I)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C39H55I3O5/c1-24(2)12-9-13-25(3)14-10-15-26(4)16-11-20-39(8)21-19-31-29(7)36(27(5)28(6)37(31)47-39)45-34(43)17-18-35(44)46-38-32(41)22-30(40)23-33(38)42/h22-26H,9-21H2,1-8H3
InChIKeyNYIDREYZSFSERW-UHFFFAOYSA-N
XLogP12.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.58
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 4-O-(2,4,6-triiodophenyl) butanedioate?
The IUPAC name of 1-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 4-O-(2,4,6-triiodophenyl) butanedioate (CID 71715415) is 1-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 4-O-(2,4,6-triiodophenyl) butanedioate.
What is the SMILES notation for 1-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 4-O-(2,4,6-triiodophenyl) butanedioate?
The canonical SMILES for 1-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 4-O-(2,4,6-triiodophenyl) butanedioate is Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)Oc1c(I)cc(I)cc1I)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.
What is the InChIKey of 1-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 4-O-(2,4,6-triiodophenyl) butanedioate?
The InChIKey is NYIDREYZSFSERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55I3O5/c1-24(2)12-9-13-25(3)14-10-15-26(4)16-11-20-39(8)21-19-31-29(7)36(27(5)28(6)37(31)47-39)45-34(43)17-18-35(44)46-38-32(41)22-30(40)23-33(38)42/h22-26H,9-21H2,1-8H3.
What are the key properties of 1-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 4-O-(2,4,6-triiodophenyl) butanedioate?
1-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 4-O-(2,4,6-triiodophenyl) butanedioate has a molecular weight of 984.58 g/mol, XLogP of 12.24, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 4-O-(2,4,6-triiodophenyl) butanedioate is sourced from PubChem (CID 71715415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).