[(E,3S,4R,6R,7S,8R,9S)-4-acetyloxy-3-formyl-8-methoxy-7,9-dimethyltridec-11-en-6-yl] acetate

C21H36O6 — CID 11153340

IUPAC[(E,3S,4R,6R,7S,8R,9S)-4-acetyloxy-3-formyl-8-methoxy-7,9-dimethyltridec-11-en-6-yl] acetate
SMILESC/C=C/C[C@H](C)[C@@H](OC)[C@@H](C)[C@@H](C[C@@H](OC(C)=O)[C@@H](C=O)CC)OC(C)=O
InChIInChI=1S/C21H36O6/c1-8-10-11-14(3)21(25-7)15(4)19(26-16(5)23)12-20(27-17(6)24)18(9-2)13-22/h8,10,13-15,18-21H,9,11-12H2,1-7H3/b10-8+/t14-,15-,18+,19+,20+,21+/m0/s1
InChIKeyUPUZLHGCSGKGLY-KFDWVXDBSA-N
MW384.51 g/mol
LogP3.72
Rot. Bonds13

About [(E,3S,4R,6R,7S,8R,9S)-4-acetyloxy-3-formyl-8-methoxy-7,9-dimethyltridec-11-en-6-yl] acetate

[(E,3S,4R,6R,7S,8R,9S)-4-acetyloxy-3-formyl-8-methoxy-7,9-dimethyltridec-11-en-6-yl] acetate (PubChem CID 11153340) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is [(E,3S,4R,6R,7S,8R,9S)-4-acetyloxy-3-formyl-8-methoxy-7,9-dimethyltridec-11-en-6-yl] acetate.

Molecular Properties

Compound Name[(E,3S,4R,6R,7S,8R,9S)-4-acetyloxy-3-formyl-8-methoxy-7,9-dimethyltridec-11-en-6-yl] acetate
PubChem CID11153340
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Name[(E,3S,4R,6R,7S,8R,9S)-4-acetyloxy-3-formyl-8-methoxy-7,9-dimethyltridec-11-en-6-yl] acetate
SMILESC/C=C/C[C@H](C)[C@@H](OC)[C@@H](C)[C@@H](C[C@@H](OC(C)=O)[C@@H](C=O)CC)OC(C)=O
InChIInChI=1S/C21H36O6/c1-8-10-11-14(3)21(25-7)15(4)19(26-16(5)23)12-20(27-17(6)24)18(9-2)13-22/h8,10,13-15,18-21H,9,11-12H2,1-7H3/b10-8+/t14-,15-,18+,19+,20+,21+/m0/s1
InChIKeyUPUZLHGCSGKGLY-KFDWVXDBSA-N
XLogP3.72
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(5R,6R)-5-ethyl-6-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]oxan-2-one
CID 101054774
(S)-3-hexyl-(S)-4-[(R,Z)-2-hydroxy-5-tridecenyl)-2oxetanone
CID 21763934
7-[(1S,2S,6S)-6-(2,2-dimethylpropanoyloxymethyl)-2-methylcyclohex-3-en-1-yl]-3,5-dihydroxyheptanoic acid
CID 44365204
(3S,4R)-4-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyloxetan-2-one
CID 11495287
Eucalyptacid A
CID 162679351
tert-butyl 2-[(1S,5R)-5-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate
CID 71479948
tert-butyl 2-[(1R,5S)-5-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate
CID 71480061
(3R,4S,5R,6S,7S,9R,11E,13R,14R)-14-ethyl-4,6-dihydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,10-dione
CID 9863433
(3S,4S)-3-hexyl-4-[(2R,4Z,7Z)-2-hydroxytrideca-4,7-dienyl]oxetan-2-one
CID 10617871
(3S,4S)-3-[(E)-hex-2-enyl]-4-[(2-undecyl-1,3-dioxolan-2-yl)methyl]oxetan-2-one
CID 11372827
(3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxyhept-5-enyl]oxetan-2-one
CID 11974507
[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-acetyloxy-7,16-diethyl-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate
CID 13066527

Frequently Asked Questions

What is the IUPAC name of [(E,3S,4R,6R,7S,8R,9S)-4-acetyloxy-3-formyl-8-methoxy-7,9-dimethyltridec-11-en-6-yl] acetate?
The IUPAC name of [(E,3S,4R,6R,7S,8R,9S)-4-acetyloxy-3-formyl-8-methoxy-7,9-dimethyltridec-11-en-6-yl] acetate (CID 11153340) is [(E,3S,4R,6R,7S,8R,9S)-4-acetyloxy-3-formyl-8-methoxy-7,9-dimethyltridec-11-en-6-yl] acetate.
What is the SMILES notation for [(E,3S,4R,6R,7S,8R,9S)-4-acetyloxy-3-formyl-8-methoxy-7,9-dimethyltridec-11-en-6-yl] acetate?
The canonical SMILES for [(E,3S,4R,6R,7S,8R,9S)-4-acetyloxy-3-formyl-8-methoxy-7,9-dimethyltridec-11-en-6-yl] acetate is C/C=C/C[C@H](C)[C@@H](OC)[C@@H](C)[C@@H](C[C@@H](OC(C)=O)[C@@H](C=O)CC)OC(C)=O.
What is the InChIKey of [(E,3S,4R,6R,7S,8R,9S)-4-acetyloxy-3-formyl-8-methoxy-7,9-dimethyltridec-11-en-6-yl] acetate?
The InChIKey is UPUZLHGCSGKGLY-KFDWVXDBSA-N. The full InChI is InChI=1S/C21H36O6/c1-8-10-11-14(3)21(25-7)15(4)19(26-16(5)23)12-20(27-17(6)24)18(9-2)13-22/h8,10,13-15,18-21H,9,11-12H2,1-7H3/b10-8+/t14-,15-,18+,19+,20+,21+/m0/s1.
What are the key properties of [(E,3S,4R,6R,7S,8R,9S)-4-acetyloxy-3-formyl-8-methoxy-7,9-dimethyltridec-11-en-6-yl] acetate?
[(E,3S,4R,6R,7S,8R,9S)-4-acetyloxy-3-formyl-8-methoxy-7,9-dimethyltridec-11-en-6-yl] acetate has a molecular weight of 384.51 g/mol, XLogP of 3.72, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S,4R,6R,7S,8R,9S)-4-acetyloxy-3-formyl-8-methoxy-7,9-dimethyltridec-11-en-6-yl] acetate is sourced from PubChem (CID 11153340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).