tert-butyl (6E,8S,9S,10R,11E)-13-hydroxy-8-methoxy-9-(methoxymethoxy)-10,12-dimethyltrideca-6,11-dienoate

C22H40O6 — CID 11603723

IUPACtert-butyl (6E,8S,9S,10R,11E)-13-hydroxy-8-methoxy-9-(methoxymethoxy)-10,12-dimethyltrideca-6,11-dienoate
SMILESCOCO[C@@H]([C@H](C)/C=C(\C)CO)[C@H](/C=C/CCCCC(=O)OC(C)(C)C)OC
InChIInChI=1S/C22H40O6/c1-17(15-23)14-18(2)21(27-16-25-6)19(26-7)12-10-8-9-11-13-20(24)28-22(3,4)5/h10,12,14,18-19,21,23H,8-9,11,13,15-16H2,1-7H3/b12-10+,17-14+/t18-,19+,21+/m1/s1
InChIKeyPWNKMWVXBXYADL-QCCAXJIRSA-N
MW400.56 g/mol
LogP4.02
Rot. Bonds14

About tert-butyl (6E,8S,9S,10R,11E)-13-hydroxy-8-methoxy-9-(methoxymethoxy)-10,12-dimethyltrideca-6,11-dienoate

tert-butyl (6E,8S,9S,10R,11E)-13-hydroxy-8-methoxy-9-(methoxymethoxy)-10,12-dimethyltrideca-6,11-dienoate (PubChem CID 11603723) has the molecular formula C22H40O6 and a molecular weight of 400.56 g/mol. Its IUPAC name is tert-butyl (6E,8S,9S,10R,11E)-13-hydroxy-8-methoxy-9-(methoxymethoxy)-10,12-dimethyltrideca-6,11-dienoate.

Molecular Properties

Compound Nametert-butyl (6E,8S,9S,10R,11E)-13-hydroxy-8-methoxy-9-(methoxymethoxy)-10,12-dimethyltrideca-6,11-dienoate
PubChem CID11603723
Molecular FormulaC22H40O6
Molecular Weight400.56 g/mol
Exact Mass400.28
IUPAC Nametert-butyl (6E,8S,9S,10R,11E)-13-hydroxy-8-methoxy-9-(methoxymethoxy)-10,12-dimethyltrideca-6,11-dienoate
SMILESCOCO[C@@H]([C@H](C)/C=C(\C)CO)[C@H](/C=C/CCCCC(=O)OC(C)(C)C)OC
InChIInChI=1S/C22H40O6/c1-17(15-23)14-18(2)21(27-16-25-6)19(26-7)12-10-8-9-11-13-20(24)28-22(3,4)5/h10,12,14,18-19,21,23H,8-9,11,13,15-16H2,1-7H3/b12-10+,17-14+/t18-,19+,21+/m1/s1
InChIKeyPWNKMWVXBXYADL-QCCAXJIRSA-N
XLogP4.02
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 44551220
tert-butyl (Z)-triacont-21-enoate
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tert-butyl (E)-9-methyl-8-oxodec-6-enoate
CID 157137993
[(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate
CID 11396164
tert-butyl (6E)-nona-6,8-dienoate
CID 10081858
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CID 89382936
1-O-tert-butyl 10-O-methyl (E)-dec-3-enedioate
CID 134993700
butane;tert-butyl nonanoate
CID 175191905
2,3-dimethylbutan-2-yl (Z)-octadec-9-enoate
CID 87881240
(Z,2R)-2-(methoxymethoxy)octadec-3-enoic acid
CID 11057009
tert-butyl (5Z)-nona-5,8-dienoate
CID 130346489

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6E,8S,9S,10R,11E)-13-hydroxy-8-methoxy-9-(methoxymethoxy)-10,12-dimethyltrideca-6,11-dienoate?
The IUPAC name of tert-butyl (6E,8S,9S,10R,11E)-13-hydroxy-8-methoxy-9-(methoxymethoxy)-10,12-dimethyltrideca-6,11-dienoate (CID 11603723) is tert-butyl (6E,8S,9S,10R,11E)-13-hydroxy-8-methoxy-9-(methoxymethoxy)-10,12-dimethyltrideca-6,11-dienoate.
What is the SMILES notation for tert-butyl (6E,8S,9S,10R,11E)-13-hydroxy-8-methoxy-9-(methoxymethoxy)-10,12-dimethyltrideca-6,11-dienoate?
The canonical SMILES for tert-butyl (6E,8S,9S,10R,11E)-13-hydroxy-8-methoxy-9-(methoxymethoxy)-10,12-dimethyltrideca-6,11-dienoate is COCO[C@@H]([C@H](C)/C=C(\C)CO)[C@H](/C=C/CCCCC(=O)OC(C)(C)C)OC.
What is the InChIKey of tert-butyl (6E,8S,9S,10R,11E)-13-hydroxy-8-methoxy-9-(methoxymethoxy)-10,12-dimethyltrideca-6,11-dienoate?
The InChIKey is PWNKMWVXBXYADL-QCCAXJIRSA-N. The full InChI is InChI=1S/C22H40O6/c1-17(15-23)14-18(2)21(27-16-25-6)19(26-7)12-10-8-9-11-13-20(24)28-22(3,4)5/h10,12,14,18-19,21,23H,8-9,11,13,15-16H2,1-7H3/b12-10+,17-14+/t18-,19+,21+/m1/s1.
What are the key properties of tert-butyl (6E,8S,9S,10R,11E)-13-hydroxy-8-methoxy-9-(methoxymethoxy)-10,12-dimethyltrideca-6,11-dienoate?
tert-butyl (6E,8S,9S,10R,11E)-13-hydroxy-8-methoxy-9-(methoxymethoxy)-10,12-dimethyltrideca-6,11-dienoate has a molecular weight of 400.56 g/mol, XLogP of 4.02, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6E,8S,9S,10R,11E)-13-hydroxy-8-methoxy-9-(methoxymethoxy)-10,12-dimethyltrideca-6,11-dienoate is sourced from PubChem (CID 11603723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).