[(4R,5R,7R,8S,9R,10S,12E)-4-ethyl-5-hydroxy-9-methoxy-8,10-dimethyltetradeca-2,12-dien-7-yl] acetate

C21H38O4 — CID 135015494

IUPAC[(4R,5R,7R,8S,9R,10S,12E)-4-ethyl-5-hydroxy-9-methoxy-8,10-dimethyltetradeca-2,12-dien-7-yl] acetate
SMILESCC=C[C@@H](CC)[C@H](O)C[C@@H](OC(C)=O)[C@H](C)[C@H](OC)[C@@H](C)C/C=C/C
InChIInChI=1S/C21H38O4/c1-8-11-13-15(4)21(24-7)16(5)20(25-17(6)22)14-19(23)18(10-3)12-9-2/h8-9,11-12,15-16,18-21,23H,10,13-14H2,1-7H3/b11-8+,12-9?/t15-,16-,18+,19+,20+,21+/m0/s1
InChIKeyROFUMKQZLGYLLL-QWYGZVDGSA-N
MW354.53 g/mol
LogP4.52
Rot. Bonds12

About [(4R,5R,7R,8S,9R,10S,12E)-4-ethyl-5-hydroxy-9-methoxy-8,10-dimethyltetradeca-2,12-dien-7-yl] acetate

[(4R,5R,7R,8S,9R,10S,12E)-4-ethyl-5-hydroxy-9-methoxy-8,10-dimethyltetradeca-2,12-dien-7-yl] acetate (PubChem CID 135015494) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is [(4R,5R,7R,8S,9R,10S,12E)-4-ethyl-5-hydroxy-9-methoxy-8,10-dimethyltetradeca-2,12-dien-7-yl] acetate.

Molecular Properties

Compound Name[(4R,5R,7R,8S,9R,10S,12E)-4-ethyl-5-hydroxy-9-methoxy-8,10-dimethyltetradeca-2,12-dien-7-yl] acetate
PubChem CID135015494
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name[(4R,5R,7R,8S,9R,10S,12E)-4-ethyl-5-hydroxy-9-methoxy-8,10-dimethyltetradeca-2,12-dien-7-yl] acetate
SMILESCC=C[C@@H](CC)[C@H](O)C[C@@H](OC(C)=O)[C@H](C)[C@H](OC)[C@@H](C)C/C=C/C
InChIInChI=1S/C21H38O4/c1-8-11-13-15(4)21(24-7)16(5)20(25-17(6)22)14-19(23)18(10-3)12-9-2/h8-9,11-12,15-16,18-21,23H,10,13-14H2,1-7H3/b11-8+,12-9?/t15-,16-,18+,19+,20+,21+/m0/s1
InChIKeyROFUMKQZLGYLLL-QWYGZVDGSA-N
XLogP4.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4R,5R,7R,8S,9R,10S,12E)-4-ethyl-5-hydroxy-9-methoxy-8,10-dimethyltetradeca-2,12-dien-7-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pironetin
CID 6438891
CID 9796728
CID 9796728
[(1E,3S,4R,7E,12R)-3-acetyloxy-12-hydroxy-7-methyl-11-methylidene-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate
CID 44480983
[(1E,3S,4R,7E,10E,12R)-3-acetyloxy-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate
CID 44481241
Bahamaolide A
CID 59052874
10,11-Dihydrodictyostatin
CID 24854647
[(2E,6Z,11S,12R)-7-(acetyloxymethyl)-12-hydroxy-3,11,15-trimethylhexadeca-2,6,14-trienyl] acetate
CID 16681371
Bahamaolide B
CID 59052875
Levantilide A
CID 139583850
(3E,5E,7E,10R,12R,13E,16R,17R,18S,22S)-22-ethyl-10,12,16,18-tetrahydroxy-17-methyl-1-oxacyclodocosa-3,5,7,13-tetraen-2-one
CID 90657543
(2R,3R)-3-ethyl-5-fluoro-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-2,3-dihydropyran-6-one
CID 145983580
(2R,3R)-3-ethyl-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-5-methyl-2,3-dihydropyran-6-one
CID 145984496

Frequently Asked Questions

What is the IUPAC name of [(4R,5R,7R,8S,9R,10S,12E)-4-ethyl-5-hydroxy-9-methoxy-8,10-dimethyltetradeca-2,12-dien-7-yl] acetate?
The IUPAC name of [(4R,5R,7R,8S,9R,10S,12E)-4-ethyl-5-hydroxy-9-methoxy-8,10-dimethyltetradeca-2,12-dien-7-yl] acetate (CID 135015494) is [(4R,5R,7R,8S,9R,10S,12E)-4-ethyl-5-hydroxy-9-methoxy-8,10-dimethyltetradeca-2,12-dien-7-yl] acetate.
What is the SMILES notation for [(4R,5R,7R,8S,9R,10S,12E)-4-ethyl-5-hydroxy-9-methoxy-8,10-dimethyltetradeca-2,12-dien-7-yl] acetate?
The canonical SMILES for [(4R,5R,7R,8S,9R,10S,12E)-4-ethyl-5-hydroxy-9-methoxy-8,10-dimethyltetradeca-2,12-dien-7-yl] acetate is CC=C[C@@H](CC)[C@H](O)C[C@@H](OC(C)=O)[C@H](C)[C@H](OC)[C@@H](C)C/C=C/C.
What is the InChIKey of [(4R,5R,7R,8S,9R,10S,12E)-4-ethyl-5-hydroxy-9-methoxy-8,10-dimethyltetradeca-2,12-dien-7-yl] acetate?
The InChIKey is ROFUMKQZLGYLLL-QWYGZVDGSA-N. The full InChI is InChI=1S/C21H38O4/c1-8-11-13-15(4)21(24-7)16(5)20(25-17(6)22)14-19(23)18(10-3)12-9-2/h8-9,11-12,15-16,18-21,23H,10,13-14H2,1-7H3/b11-8+,12-9?/t15-,16-,18+,19+,20+,21+/m0/s1.
What are the key properties of [(4R,5R,7R,8S,9R,10S,12E)-4-ethyl-5-hydroxy-9-methoxy-8,10-dimethyltetradeca-2,12-dien-7-yl] acetate?
[(4R,5R,7R,8S,9R,10S,12E)-4-ethyl-5-hydroxy-9-methoxy-8,10-dimethyltetradeca-2,12-dien-7-yl] acetate has a molecular weight of 354.53 g/mol, XLogP of 4.52, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R,7R,8S,9R,10S,12E)-4-ethyl-5-hydroxy-9-methoxy-8,10-dimethyltetradeca-2,12-dien-7-yl] acetate is sourced from PubChem (CID 135015494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).