[(E,3S)-3-ethyl-8-(methoxymethoxy)-7-methyl-6-oxo-9-[(4E,6E,12E,14E)-3,10,11-trimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]dec-4-en-2-yl] acetate

C34H50O9 — CID 59968475

IUPAC[(E,3S)-3-ethyl-8-(methoxymethoxy)-7-methyl-6-oxo-9-[(4E,6E,12E,14E)-3,10,11-trimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]dec-4-en-2-yl] acetate
SMILESCC[C@@H](/C=C/C(=O)C(C)C(OCOC)C(C)C1OC(=O)/C=C/C=C/C(C)C(C)OC(=O)/C=C/C=C/C1C)C(C)OC(C)=O
InChIInChI=1S/C34H50O9/c1-10-29(27(7)41-28(8)35)19-20-30(36)24(4)34(40-21-39-9)25(5)33-23(3)16-12-14-17-31(37)42-26(6)22(2)15-11-13-18-32(38)43-33/h11-20,22-27,29,33-34H,10,21H2,1-9H3/b15-11+,16-12+,17-14+,18-13+,20-19+/t22?,23?,24?,25?,26?,27?,29-,33?,34?/m0/s1
InChIKeySLNXMCAUCMTCRJ-MSDGNUJJSA-N
MW602.77 g/mol
LogP5.70
Rot. Bonds12

About [(E,3S)-3-ethyl-8-(methoxymethoxy)-7-methyl-6-oxo-9-[(4E,6E,12E,14E)-3,10,11-trimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]dec-4-en-2-yl] acetate

[(E,3S)-3-ethyl-8-(methoxymethoxy)-7-methyl-6-oxo-9-[(4E,6E,12E,14E)-3,10,11-trimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]dec-4-en-2-yl] acetate (PubChem CID 59968475) has the molecular formula C34H50O9 and a molecular weight of 602.77 g/mol. Its IUPAC name is [(E,3S)-3-ethyl-8-(methoxymethoxy)-7-methyl-6-oxo-9-[(4E,6E,12E,14E)-3,10,11-trimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]dec-4-en-2-yl] acetate.

Molecular Properties

Compound Name[(E,3S)-3-ethyl-8-(methoxymethoxy)-7-methyl-6-oxo-9-[(4E,6E,12E,14E)-3,10,11-trimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]dec-4-en-2-yl] acetate
PubChem CID59968475
Molecular FormulaC34H50O9
Molecular Weight602.77 g/mol
Exact Mass602.35
IUPAC Name[(E,3S)-3-ethyl-8-(methoxymethoxy)-7-methyl-6-oxo-9-[(4E,6E,12E,14E)-3,10,11-trimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]dec-4-en-2-yl] acetate
SMILESCC[C@@H](/C=C/C(=O)C(C)C(OCOC)C(C)C1OC(=O)/C=C/C=C/C(C)C(C)OC(=O)/C=C/C=C/C1C)C(C)OC(C)=O
InChIInChI=1S/C34H50O9/c1-10-29(27(7)41-28(8)35)19-20-30(36)24(4)34(40-21-39-9)25(5)33-23(3)16-12-14-17-31(37)42-26(6)22(2)15-11-13-18-32(38)43-33/h11-20,22-27,29,33-34H,10,21H2,1-9H3/b15-11+,16-12+,17-14+,18-13+,20-19+/t22?,23?,24?,25?,26?,27?,29-,33?,34?/m0/s1
InChIKeySLNXMCAUCMTCRJ-MSDGNUJJSA-N
XLogP5.70
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.77
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(E,3S)-3-ethyl-8-(methoxymethoxy)-7-methyl-6-oxo-9-[(4E,6E,12E,14E)-3,10,11-trimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]dec-4-en-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,3S)-3-ethyl-8-(methoxymethoxy)-7-methyl-6-oxo-9-[(4E,6E,12E,14E)-3,10,11-trimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]dec-4-en-2-yl] acetate?
The IUPAC name of [(E,3S)-3-ethyl-8-(methoxymethoxy)-7-methyl-6-oxo-9-[(4E,6E,12E,14E)-3,10,11-trimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]dec-4-en-2-yl] acetate (CID 59968475) is [(E,3S)-3-ethyl-8-(methoxymethoxy)-7-methyl-6-oxo-9-[(4E,6E,12E,14E)-3,10,11-trimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]dec-4-en-2-yl] acetate.
What is the SMILES notation for [(E,3S)-3-ethyl-8-(methoxymethoxy)-7-methyl-6-oxo-9-[(4E,6E,12E,14E)-3,10,11-trimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]dec-4-en-2-yl] acetate?
The canonical SMILES for [(E,3S)-3-ethyl-8-(methoxymethoxy)-7-methyl-6-oxo-9-[(4E,6E,12E,14E)-3,10,11-trimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]dec-4-en-2-yl] acetate is CC[C@@H](/C=C/C(=O)C(C)C(OCOC)C(C)C1OC(=O)/C=C/C=C/C(C)C(C)OC(=O)/C=C/C=C/C1C)C(C)OC(C)=O.
What is the InChIKey of [(E,3S)-3-ethyl-8-(methoxymethoxy)-7-methyl-6-oxo-9-[(4E,6E,12E,14E)-3,10,11-trimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]dec-4-en-2-yl] acetate?
The InChIKey is SLNXMCAUCMTCRJ-MSDGNUJJSA-N. The full InChI is InChI=1S/C34H50O9/c1-10-29(27(7)41-28(8)35)19-20-30(36)24(4)34(40-21-39-9)25(5)33-23(3)16-12-14-17-31(37)42-26(6)22(2)15-11-13-18-32(38)43-33/h11-20,22-27,29,33-34H,10,21H2,1-9H3/b15-11+,16-12+,17-14+,18-13+,20-19+/t22?,23?,24?,25?,26?,27?,29-,33?,34?/m0/s1.
What are the key properties of [(E,3S)-3-ethyl-8-(methoxymethoxy)-7-methyl-6-oxo-9-[(4E,6E,12E,14E)-3,10,11-trimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]dec-4-en-2-yl] acetate?
[(E,3S)-3-ethyl-8-(methoxymethoxy)-7-methyl-6-oxo-9-[(4E,6E,12E,14E)-3,10,11-trimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]dec-4-en-2-yl] acetate has a molecular weight of 602.77 g/mol, XLogP of 5.70, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-3-ethyl-8-(methoxymethoxy)-7-methyl-6-oxo-9-[(4E,6E,12E,14E)-3,10,11-trimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]dec-4-en-2-yl] acetate is sourced from PubChem (CID 59968475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).