(6E,8E,13S)-1,2,15-trimethoxy-6,10,14-trimethylheptadeca-6,8-diene-1,11,13-triol

C23H44O6 — CID 145368477

IUPAC(6E,8E,13S)-1,2,15-trimethoxy-6,10,14-trimethylheptadeca-6,8-diene-1,11,13-triol
SMILESCCC(OC)C(C)[C@@H](O)CC(O)C(C)/C=C/C=C(\C)CCCC(OC)C(O)OC
InChIInChI=1S/C23H44O6/c1-8-21(27-5)18(4)20(25)15-19(24)17(3)13-9-11-16(2)12-10-14-22(28-6)23(26)29-7/h9,11,13,17-26H,8,10,12,14-15H2,1-7H3/b13-9+,16-11+/t17?,18?,19?,20-,21?,22?,23?/m0/s1
InChIKeyJOHDAGCWIFAREK-JQCCCFLMSA-N
MW416.60 g/mol
LogP3.45
Rot. Bonds16

About (6E,8E,13S)-1,2,15-trimethoxy-6,10,14-trimethylheptadeca-6,8-diene-1,11,13-triol

(6E,8E,13S)-1,2,15-trimethoxy-6,10,14-trimethylheptadeca-6,8-diene-1,11,13-triol (PubChem CID 145368477) has the molecular formula C23H44O6 and a molecular weight of 416.60 g/mol. Its IUPAC name is (6E,8E,13S)-1,2,15-trimethoxy-6,10,14-trimethylheptadeca-6,8-diene-1,11,13-triol.

Molecular Properties

Compound Name(6E,8E,13S)-1,2,15-trimethoxy-6,10,14-trimethylheptadeca-6,8-diene-1,11,13-triol
PubChem CID145368477
Molecular FormulaC23H44O6
Molecular Weight416.60 g/mol
Exact Mass416.31
IUPAC Name(6E,8E,13S)-1,2,15-trimethoxy-6,10,14-trimethylheptadeca-6,8-diene-1,11,13-triol
SMILESCCC(OC)C(C)[C@@H](O)CC(O)C(C)/C=C/C=C(\C)CCCC(OC)C(O)OC
InChIInChI=1S/C23H44O6/c1-8-21(27-5)18(4)20(25)15-19(24)17(3)13-9-11-16(2)12-10-14-22(28-6)23(26)29-7/h9,11,13,17-26H,8,10,12,14-15H2,1-7H3/b13-9+,16-11+/t17?,18?,19?,20-,21?,22?,23?/m0/s1
InChIKeyJOHDAGCWIFAREK-JQCCCFLMSA-N
XLogP3.45
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.60
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6E,8E,13S)-1,2,15-trimethoxy-6,10,14-trimethylheptadeca-6,8-diene-1,11,13-triol with MolForge

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Related Compounds

ethane;(6E,8E)-1,4,15-trimethoxy-6,10,14-trimethylheptadeca-6,8-diene-1,11-diol
CID 145368408
methanol;(3E,5E)-8,10,11-trimethoxy-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2,6-dimethylundeca-3,5-diene-1,11-diol
CID 145368377
(6E,8E)-1,2,4,15-tetramethoxy-6,14-dimethylheptadeca-6,8-dien-1-ol
CID 130424679
3-ethyl-7-methylundeca-4,6-diene
CID 123921813
(3E,5E)-8-methoxy-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-2,6-dimethylundeca-3,5-diene-1,11-diol
CID 145368393
2,6,10,11-tetramethyldodeca-2,6,8-triene
CID 123796118
(5E,7Z)-5-methylnona-5,7-dien-2-ol
CID 142261527
(3E,5E)-8,10,11-trimethoxy-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-6-methylundeca-3,5-diene-1,11-diol
CID 145368442
(4S,5R)-5-hydroxy-4-methylhept-2-enal
CID 173171870
(5E)-4-methylocta-5,7-dien-3-ol
CID 15579187
(2Z,4E)-5,9-dimethyldodeca-2,4-diene
CID 143714794
3-methoxyheptan-4-ol
CID 54045994

Frequently Asked Questions

What is the IUPAC name of (6E,8E,13S)-1,2,15-trimethoxy-6,10,14-trimethylheptadeca-6,8-diene-1,11,13-triol?
The IUPAC name of (6E,8E,13S)-1,2,15-trimethoxy-6,10,14-trimethylheptadeca-6,8-diene-1,11,13-triol (CID 145368477) is (6E,8E,13S)-1,2,15-trimethoxy-6,10,14-trimethylheptadeca-6,8-diene-1,11,13-triol.
What is the SMILES notation for (6E,8E,13S)-1,2,15-trimethoxy-6,10,14-trimethylheptadeca-6,8-diene-1,11,13-triol?
The canonical SMILES for (6E,8E,13S)-1,2,15-trimethoxy-6,10,14-trimethylheptadeca-6,8-diene-1,11,13-triol is CCC(OC)C(C)[C@@H](O)CC(O)C(C)/C=C/C=C(\C)CCCC(OC)C(O)OC.
What is the InChIKey of (6E,8E,13S)-1,2,15-trimethoxy-6,10,14-trimethylheptadeca-6,8-diene-1,11,13-triol?
The InChIKey is JOHDAGCWIFAREK-JQCCCFLMSA-N. The full InChI is InChI=1S/C23H44O6/c1-8-21(27-5)18(4)20(25)15-19(24)17(3)13-9-11-16(2)12-10-14-22(28-6)23(26)29-7/h9,11,13,17-26H,8,10,12,14-15H2,1-7H3/b13-9+,16-11+/t17?,18?,19?,20-,21?,22?,23?/m0/s1.
What are the key properties of (6E,8E,13S)-1,2,15-trimethoxy-6,10,14-trimethylheptadeca-6,8-diene-1,11,13-triol?
(6E,8E,13S)-1,2,15-trimethoxy-6,10,14-trimethylheptadeca-6,8-diene-1,11,13-triol has a molecular weight of 416.60 g/mol, XLogP of 3.45, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,8E,13S)-1,2,15-trimethoxy-6,10,14-trimethylheptadeca-6,8-diene-1,11,13-triol is sourced from PubChem (CID 145368477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).