4-O-[(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-(4-methoxy-4-oxobutanoyl)oxy-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] 1-O-methyl butanedioate

C50H64O10 — CID 165362824

IUPAC4-O-[(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-(4-methoxy-4-oxobutanoyl)oxy-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] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)O[C@H]1CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](OC(=O)CCC(=O)OC)CC2(C)C)=C(C)C1=O
InChIInChI=1S/C50H64O10/c1-33(19-15-21-35(3)23-25-39-37(5)47(55)41(31-49(39,7)8)59-45(53)29-27-43(51)57-11)17-13-14-18-34(2)20-16-22-36(4)24-26-40-38(6)48(56)42(32-50(40,9)10)60-46(54)30-28-44(52)58-12/h13-26,41-42H,27-32H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,33-17+,34-18+,35-21+,36-22+/t41-,42-/m0/s1
InChIKeyRIIRCPGONIAIKZ-DNZDLDDESA-N
MW825.05 g/mol
LogP9.91
Rot. Bonds18

About 4-O-[(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-(4-methoxy-4-oxobutanoyl)oxy-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] 1-O-methyl butanedioate

4-O-[(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-(4-methoxy-4-oxobutanoyl)oxy-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] 1-O-methyl butanedioate (PubChem CID 165362824) has the molecular formula C50H64O10 and a molecular weight of 825.05 g/mol. Its IUPAC name is 4-O-[(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-(4-methoxy-4-oxobutanoyl)oxy-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] 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-[(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-(4-methoxy-4-oxobutanoyl)oxy-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] 1-O-methyl butanedioate
PubChem CID165362824
Molecular FormulaC50H64O10
Molecular Weight825.05 g/mol
Exact Mass824.45
IUPAC Name4-O-[(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-(4-methoxy-4-oxobutanoyl)oxy-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] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)O[C@H]1CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](OC(=O)CCC(=O)OC)CC2(C)C)=C(C)C1=O
InChIInChI=1S/C50H64O10/c1-33(19-15-21-35(3)23-25-39-37(5)47(55)41(31-49(39,7)8)59-45(53)29-27-43(51)57-11)17-13-14-18-34(2)20-16-22-36(4)24-26-40-38(6)48(56)42(32-50(40,9)10)60-46(54)30-28-44(52)58-12/h13-26,41-42H,27-32H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,33-17+,34-18+,35-21+,36-22+/t41-,42-/m0/s1
InChIKeyRIIRCPGONIAIKZ-DNZDLDDESA-N
XLogP9.91
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.05
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-O-[(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-(4-methoxy-4-oxobutanoyl)oxy-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] 1-O-methyl butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-[(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-(4-methoxy-4-oxobutanoyl)oxy-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] 1-O-methyl butanedioate?
The IUPAC name of 4-O-[(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-(4-methoxy-4-oxobutanoyl)oxy-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] 1-O-methyl butanedioate (CID 165362824) is 4-O-[(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-(4-methoxy-4-oxobutanoyl)oxy-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] 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-[(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-(4-methoxy-4-oxobutanoyl)oxy-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] 1-O-methyl butanedioate?
The canonical SMILES for 4-O-[(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-(4-methoxy-4-oxobutanoyl)oxy-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] 1-O-methyl butanedioate is COC(=O)CCC(=O)O[C@H]1CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](OC(=O)CCC(=O)OC)CC2(C)C)=C(C)C1=O.
What is the InChIKey of 4-O-[(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-(4-methoxy-4-oxobutanoyl)oxy-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] 1-O-methyl butanedioate?
The InChIKey is RIIRCPGONIAIKZ-DNZDLDDESA-N. The full InChI is InChI=1S/C50H64O10/c1-33(19-15-21-35(3)23-25-39-37(5)47(55)41(31-49(39,7)8)59-45(53)29-27-43(51)57-11)17-13-14-18-34(2)20-16-22-36(4)24-26-40-38(6)48(56)42(32-50(40,9)10)60-46(54)30-28-44(52)58-12/h13-26,41-42H,27-32H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,33-17+,34-18+,35-21+,36-22+/t41-,42-/m0/s1.
What are the key properties of 4-O-[(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-(4-methoxy-4-oxobutanoyl)oxy-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] 1-O-methyl butanedioate?
4-O-[(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-(4-methoxy-4-oxobutanoyl)oxy-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] 1-O-methyl butanedioate has a molecular weight of 825.05 g/mol, XLogP of 9.91, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-(4-methoxy-4-oxobutanoyl)oxy-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] 1-O-methyl butanedioate is sourced from PubChem (CID 165362824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).