methyl 2-[4-[18-[4-(2-methoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]sulfanylacetate

C46H60O6S2 — CID 153399560

IUPACmethyl 2-[4-[18-[4-(2-methoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]sulfanylacetate
SMILESCOC(=O)CSC1CC(C)(C)C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C(=O)C(SCC(=O)OC)CC2(C)C)=C(C)C1=O
InChIInChI=1S/C46H60O6S2/c1-31(19-15-21-33(3)23-25-37-35(5)43(49)39(27-45(37,7)8)53-29-41(47)51-11)17-13-14-18-32(2)20-16-22-34(4)24-26-38-36(6)44(50)40(28-46(38,9)10)54-30-42(48)52-12/h13-26,39-40H,27-30H2,1-12H3
InChIKeyHEZFBLCCUDOZQW-UHFFFAOYSA-N
MW773.11 g/mol
LogP10.73
Rot. Bonds16

About methyl 2-[4-[18-[4-(2-methoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]sulfanylacetate

methyl 2-[4-[18-[4-(2-methoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]sulfanylacetate (PubChem CID 153399560) has the molecular formula C46H60O6S2 and a molecular weight of 773.11 g/mol. Its IUPAC name is methyl 2-[4-[18-[4-(2-methoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[18-[4-(2-methoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]sulfanylacetate
PubChem CID153399560
Molecular FormulaC46H60O6S2
Molecular Weight773.11 g/mol
Exact Mass772.38
IUPAC Namemethyl 2-[4-[18-[4-(2-methoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]sulfanylacetate
SMILESCOC(=O)CSC1CC(C)(C)C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C(=O)C(SCC(=O)OC)CC2(C)C)=C(C)C1=O
InChIInChI=1S/C46H60O6S2/c1-31(19-15-21-33(3)23-25-37-35(5)43(49)39(27-45(37,7)8)53-29-41(47)51-11)17-13-14-18-32(2)20-16-22-34(4)24-26-38-36(6)44(50)40(28-46(38,9)10)54-30-42(48)52-12/h13-26,39-40H,27-30H2,1-12H3
InChIKeyHEZFBLCCUDOZQW-UHFFFAOYSA-N
XLogP10.73
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.11
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[18-[4-(2-methoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]sulfanylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[18-[4-(2-methoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]sulfanylacetate?
The IUPAC name of methyl 2-[4-[18-[4-(2-methoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]sulfanylacetate (CID 153399560) is methyl 2-[4-[18-[4-(2-methoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[4-[18-[4-(2-methoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[4-[18-[4-(2-methoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]sulfanylacetate is COC(=O)CSC1CC(C)(C)C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C(=O)C(SCC(=O)OC)CC2(C)C)=C(C)C1=O.
What is the InChIKey of methyl 2-[4-[18-[4-(2-methoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]sulfanylacetate?
The InChIKey is HEZFBLCCUDOZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60O6S2/c1-31(19-15-21-33(3)23-25-37-35(5)43(49)39(27-45(37,7)8)53-29-41(47)51-11)17-13-14-18-32(2)20-16-22-34(4)24-26-38-36(6)44(50)40(28-46(38,9)10)54-30-42(48)52-12/h13-26,39-40H,27-30H2,1-12H3.
What are the key properties of methyl 2-[4-[18-[4-(2-methoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]sulfanylacetate?
methyl 2-[4-[18-[4-(2-methoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]sulfanylacetate has a molecular weight of 773.11 g/mol, XLogP of 10.73, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[18-[4-(2-methoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]sulfanylacetate is sourced from PubChem (CID 153399560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).