methyl (5E,7E,9R,10R,13E)-12-acetyloxy-15-chloro-10-(2,2-dimethylpropanoyloxymethyl)-9-(methoxymethoxy)-4,4,14-trimethyl-3-oxopentadeca-5,7,13-trienoate

C29H45ClO9 — CID 11103786

IUPACmethyl (5E,7E,9R,10R,13E)-12-acetyloxy-15-chloro-10-(2,2-dimethylpropanoyloxymethyl)-9-(methoxymethoxy)-4,4,14-trimethyl-3-oxopentadeca-5,7,13-trienoate
SMILESCOCO[C@H](/C=C/C=C/C(C)(C)C(=O)CC(=O)OC)[C@@H](COC(=O)C(C)(C)C)CC(/C=C(\C)CCl)OC(C)=O
InChIInChI=1S/C29H45ClO9/c1-20(17-30)14-23(39-21(2)31)15-22(18-37-27(34)28(3,4)5)24(38-19-35-8)12-10-11-13-29(6,7)25(32)16-26(33)36-9/h10-14,22-24H,15-19H2,1-9H3/b12-10+,13-11+,20-14+/t22-,23?,24-/m1/s1
InChIKeyPEHFZFLCUHBJSG-AVLSSEIISA-N
MW573.12 g/mol
LogP4.96
Rot. Bonds17

About methyl (5E,7E,9R,10R,13E)-12-acetyloxy-15-chloro-10-(2,2-dimethylpropanoyloxymethyl)-9-(methoxymethoxy)-4,4,14-trimethyl-3-oxopentadeca-5,7,13-trienoate

methyl (5E,7E,9R,10R,13E)-12-acetyloxy-15-chloro-10-(2,2-dimethylpropanoyloxymethyl)-9-(methoxymethoxy)-4,4,14-trimethyl-3-oxopentadeca-5,7,13-trienoate (PubChem CID 11103786) has the molecular formula C29H45ClO9 and a molecular weight of 573.12 g/mol. Its IUPAC name is methyl (5E,7E,9R,10R,13E)-12-acetyloxy-15-chloro-10-(2,2-dimethylpropanoyloxymethyl)-9-(methoxymethoxy)-4,4,14-trimethyl-3-oxopentadeca-5,7,13-trienoate.

Molecular Properties

Compound Namemethyl (5E,7E,9R,10R,13E)-12-acetyloxy-15-chloro-10-(2,2-dimethylpropanoyloxymethyl)-9-(methoxymethoxy)-4,4,14-trimethyl-3-oxopentadeca-5,7,13-trienoate
PubChem CID11103786
Molecular FormulaC29H45ClO9
Molecular Weight573.12 g/mol
Exact Mass572.28
IUPAC Namemethyl (5E,7E,9R,10R,13E)-12-acetyloxy-15-chloro-10-(2,2-dimethylpropanoyloxymethyl)-9-(methoxymethoxy)-4,4,14-trimethyl-3-oxopentadeca-5,7,13-trienoate
SMILESCOCO[C@H](/C=C/C=C/C(C)(C)C(=O)CC(=O)OC)[C@@H](COC(=O)C(C)(C)C)CC(/C=C(\C)CCl)OC(C)=O
InChIInChI=1S/C29H45ClO9/c1-20(17-30)14-23(39-21(2)31)15-22(18-37-27(34)28(3,4)5)24(38-19-35-8)12-10-11-13-29(6,7)25(32)16-26(33)36-9/h10-14,22-24H,15-19H2,1-9H3/b12-10+,13-11+,20-14+/t22-,23?,24-/m1/s1
InChIKeyPEHFZFLCUHBJSG-AVLSSEIISA-N
XLogP4.96
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.12
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (5E,7E,9R,10R,13E)-12-acetyloxy-15-chloro-10-(2,2-dimethylpropanoyloxymethyl)-9-(methoxymethoxy)-4,4,14-trimethyl-3-oxopentadeca-5,7,13-trienoate with MolForge

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Related Compounds

methyl (1S,3E,7R,8R,9E,11E)-7-(2,2-dimethylpropanoyloxymethyl)-8-(methoxymethoxy)-3,13,13-trimethyl-5,14-dioxocyclotetradeca-3,9,11-triene-1-carboxylate
CID 139090203
methyl (3E,7R,8R,9E,11E)-7-(2,2-dimethylpropanoyloxymethyl)-8-(methoxymethoxy)-3,13,13-trimethyl-5,14-dioxocyclotetradeca-3,9,11-triene-1-carboxylate
CID 10929099
methyl (3E,5R,7R,8R,9E,11E)-5-acetyloxy-7-(2,2-dimethylpropanoyloxymethyl)-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1-carboxylate
CID 10929555
methyl (3E,5S,7R,8R,9E,11E)-5-acetyloxy-7-(2,2-dimethylpropanoyloxymethyl)-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1-carboxylate
CID 11016958
methyl (5E,7E,9R,10R,13E)-12-acetyloxy-10-(2,2-dimethylpropanoyloxymethyl)-9-(methoxymethoxy)-4,4,14-trimethyl-15-(oxan-2-yloxy)-3-oxopentadeca-5,7,13-trienoate
CID 11028632
methyl (5E,7E,9R,10R,13E)-12-acetyloxy-10-(2,2-dimethylpropanoyloxymethyl)-15-hydroxy-9-(methoxymethoxy)-4,4,14-trimethyl-3-oxopentadeca-5,7,13-trienoate
CID 11103640
methyl (5E,7E)-8-[(4R,5R)-5-[(E)-5-chloro-4-methylpent-3-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4,4-dimethyl-3-oxoocta-5,7-dienoate
CID 11224087
dimethyl (3E,7S,8R,9E,11E)-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1,7-dicarboxylate
CID 12070912

Frequently Asked Questions

What is the IUPAC name of methyl (5E,7E,9R,10R,13E)-12-acetyloxy-15-chloro-10-(2,2-dimethylpropanoyloxymethyl)-9-(methoxymethoxy)-4,4,14-trimethyl-3-oxopentadeca-5,7,13-trienoate?
The IUPAC name of methyl (5E,7E,9R,10R,13E)-12-acetyloxy-15-chloro-10-(2,2-dimethylpropanoyloxymethyl)-9-(methoxymethoxy)-4,4,14-trimethyl-3-oxopentadeca-5,7,13-trienoate (CID 11103786) is methyl (5E,7E,9R,10R,13E)-12-acetyloxy-15-chloro-10-(2,2-dimethylpropanoyloxymethyl)-9-(methoxymethoxy)-4,4,14-trimethyl-3-oxopentadeca-5,7,13-trienoate.
What is the SMILES notation for methyl (5E,7E,9R,10R,13E)-12-acetyloxy-15-chloro-10-(2,2-dimethylpropanoyloxymethyl)-9-(methoxymethoxy)-4,4,14-trimethyl-3-oxopentadeca-5,7,13-trienoate?
The canonical SMILES for methyl (5E,7E,9R,10R,13E)-12-acetyloxy-15-chloro-10-(2,2-dimethylpropanoyloxymethyl)-9-(methoxymethoxy)-4,4,14-trimethyl-3-oxopentadeca-5,7,13-trienoate is COCO[C@H](/C=C/C=C/C(C)(C)C(=O)CC(=O)OC)[C@@H](COC(=O)C(C)(C)C)CC(/C=C(\C)CCl)OC(C)=O.
What is the InChIKey of methyl (5E,7E,9R,10R,13E)-12-acetyloxy-15-chloro-10-(2,2-dimethylpropanoyloxymethyl)-9-(methoxymethoxy)-4,4,14-trimethyl-3-oxopentadeca-5,7,13-trienoate?
The InChIKey is PEHFZFLCUHBJSG-AVLSSEIISA-N. The full InChI is InChI=1S/C29H45ClO9/c1-20(17-30)14-23(39-21(2)31)15-22(18-37-27(34)28(3,4)5)24(38-19-35-8)12-10-11-13-29(6,7)25(32)16-26(33)36-9/h10-14,22-24H,15-19H2,1-9H3/b12-10+,13-11+,20-14+/t22-,23?,24-/m1/s1.
What are the key properties of methyl (5E,7E,9R,10R,13E)-12-acetyloxy-15-chloro-10-(2,2-dimethylpropanoyloxymethyl)-9-(methoxymethoxy)-4,4,14-trimethyl-3-oxopentadeca-5,7,13-trienoate?
methyl (5E,7E,9R,10R,13E)-12-acetyloxy-15-chloro-10-(2,2-dimethylpropanoyloxymethyl)-9-(methoxymethoxy)-4,4,14-trimethyl-3-oxopentadeca-5,7,13-trienoate has a molecular weight of 573.12 g/mol, XLogP of 4.96, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E,7E,9R,10R,13E)-12-acetyloxy-15-chloro-10-(2,2-dimethylpropanoyloxymethyl)-9-(methoxymethoxy)-4,4,14-trimethyl-3-oxopentadeca-5,7,13-trienoate is sourced from PubChem (CID 11103786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).