iodomethane;methanethiol;methanol;18-methoxy-7-methyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene

C27H27IO4S — CID 144582557

IUPACiodomethane;methanethiol;methanol;18-methoxy-7-methyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene
SMILESCI.CO.COc1ccc2oc3cc4c(cc3c2c1)oc1cc2cc(C)ccc2cc14.CS
InChIInChI=1S/C24H16O3.CH3I.CH4O.CH4S/c1-13-3-4-14-8-17-19-11-23-20(12-24(19)27-22(17)9-15(14)7-13)18-10-16(25-2)5-6-21(18)26-23;3*1-2/h3-12H,1-2H3;1H3;2*2H,1H3
InChIKeyNJYMVMCQPWNWQG-UHFFFAOYSA-N
MW574.48 g/mol
LogP8.16
Rot. Bonds1

About iodomethane;methanethiol;methanol;18-methoxy-7-methyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene

iodomethane;methanethiol;methanol;18-methoxy-7-methyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene (PubChem CID 144582557) has the molecular formula C27H27IO4S and a molecular weight of 574.48 g/mol. Its IUPAC name is iodomethane;methanethiol;methanol;18-methoxy-7-methyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene.

Molecular Properties

Compound Nameiodomethane;methanethiol;methanol;18-methoxy-7-methyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene
PubChem CID144582557
Molecular FormulaC27H27IO4S
Molecular Weight574.48 g/mol
Exact Mass574.07
IUPAC Nameiodomethane;methanethiol;methanol;18-methoxy-7-methyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene
SMILESCI.CO.COc1ccc2oc3cc4c(cc3c2c1)oc1cc2cc(C)ccc2cc14.CS
InChIInChI=1S/C24H16O3.CH3I.CH4O.CH4S/c1-13-3-4-14-8-17-19-11-23-20(12-24(19)27-22(17)9-15(14)7-13)18-10-16(25-2)5-6-21(18)26-23;3*1-2/h3-12H,1-2H3;1H3;2*2H,1H3
InChIKeyNJYMVMCQPWNWQG-UHFFFAOYSA-N
XLogP8.16
TPSA55.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.48
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze iodomethane;methanethiol;methanol;18-methoxy-7-methyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene with MolForge

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Related Compounds

2-methoxy-7-methyldibenzofuran
CID 122387372
10-methoxy-2-methylnaphtho[2,3-c]chromen-6-one
CID 15262080
(23-methyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaen-9-yl) trifluoromethanesulfonate
CID 158081401
18-ethenyl-19-[(E)-2-methoxyprop-1-enyl]-7-methyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene
CID 144582522
6-cyclohexyl-18-methyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene
CID 126657898
9-tert-butyl-23-(4-methoxyphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene
CID 144582555
6-methoxy-2-(5-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 69110989
17-(4-methoxyphenyl)-35-(4-methylphenyl)-7,25-dioxanonacyclo[19.15.0.03,19.04,16.06,14.08,13.022,34.024,32.026,31]hexatriaconta-1,3,5,8,10,12,14,16,18,20,22(34),23,26,28,30,32,35-heptadecaene
CID 89416968
2-methoxy-6-[6-[6-(6-methylnaphthalen-2-yl)naphthalen-2-yl]naphthalen-2-yl]naphthalene
CID 58556071
14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,22-diol
CID 144582613
2-methoxy-6-methylnaphthalene;2-methylnaphthalene
CID 161453855
7-methoxy-3-methylnaphthalen-1-ol
CID 14832999

Frequently Asked Questions

What is the IUPAC name of iodomethane;methanethiol;methanol;18-methoxy-7-methyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene?
The IUPAC name of iodomethane;methanethiol;methanol;18-methoxy-7-methyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene (CID 144582557) is iodomethane;methanethiol;methanol;18-methoxy-7-methyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene.
What is the SMILES notation for iodomethane;methanethiol;methanol;18-methoxy-7-methyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene?
The canonical SMILES for iodomethane;methanethiol;methanol;18-methoxy-7-methyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene is CI.CO.COc1ccc2oc3cc4c(cc3c2c1)oc1cc2cc(C)ccc2cc14.CS.
What is the InChIKey of iodomethane;methanethiol;methanol;18-methoxy-7-methyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene?
The InChIKey is NJYMVMCQPWNWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16O3.CH3I.CH4O.CH4S/c1-13-3-4-14-8-17-19-11-23-20(12-24(19)27-22(17)9-15(14)7-13)18-10-16(25-2)5-6-21(18)26-23;3*1-2/h3-12H,1-2H3;1H3;2*2H,1H3.
What are the key properties of iodomethane;methanethiol;methanol;18-methoxy-7-methyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene?
iodomethane;methanethiol;methanol;18-methoxy-7-methyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene has a molecular weight of 574.48 g/mol, XLogP of 8.16, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethane;methanethiol;methanol;18-methoxy-7-methyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene is sourced from PubChem (CID 144582557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).