[(3S,4R)-1-[(2S,3R)-3-[2-[(2R,3S)-3-[(3S,4R)-3-acetyloxy-4-hydroxy-4,8-dimethylnon-7-enyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-4-hydroxy-4,8-dimethylnon-7-en-3-yl] acetate

C34H58O8 — CID 101130432

IUPAC[(3S,4R)-1-[(2S,3R)-3-[2-[(2R,3S)-3-[(3S,4R)-3-acetyloxy-4-hydroxy-4,8-dimethylnon-7-enyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-4-hydroxy-4,8-dimethylnon-7-en-3-yl] acetate
SMILESCC(=O)O[C@@H](CC[C@]1(C)O[C@@H]1CC[C@H]1O[C@@]1(C)CC[C@H](OC(C)=O)[C@](C)(O)CCC=C(C)C)[C@](C)(O)CCC=C(C)C
InChIInChI=1S/C34H58O8/c1-23(2)13-11-19-31(7,37)27(39-25(5)35)17-21-33(9)29(41-33)15-16-30-34(10,42-30)22-18-28(40-26(6)36)32(8,38)20-12-14-24(3)4/h13-14,27-30,37-38H,11-12,15-22H2,1-10H3/t27-,28-,29+,30+,31+,32+,33-,34-/m0/s1
InChIKeyOXMCWUYGHSNTPP-PMYZHRLVSA-N
MW594.83 g/mol
LogP6.50
Rot. Bonds19

About [(3S,4R)-1-[(2S,3R)-3-[2-[(2R,3S)-3-[(3S,4R)-3-acetyloxy-4-hydroxy-4,8-dimethylnon-7-enyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-4-hydroxy-4,8-dimethylnon-7-en-3-yl] acetate

[(3S,4R)-1-[(2S,3R)-3-[2-[(2R,3S)-3-[(3S,4R)-3-acetyloxy-4-hydroxy-4,8-dimethylnon-7-enyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-4-hydroxy-4,8-dimethylnon-7-en-3-yl] acetate (PubChem CID 101130432) has the molecular formula C34H58O8 and a molecular weight of 594.83 g/mol. Its IUPAC name is [(3S,4R)-1-[(2S,3R)-3-[2-[(2R,3S)-3-[(3S,4R)-3-acetyloxy-4-hydroxy-4,8-dimethylnon-7-enyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-4-hydroxy-4,8-dimethylnon-7-en-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R)-1-[(2S,3R)-3-[2-[(2R,3S)-3-[(3S,4R)-3-acetyloxy-4-hydroxy-4,8-dimethylnon-7-enyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-4-hydroxy-4,8-dimethylnon-7-en-3-yl] acetate
PubChem CID101130432
Molecular FormulaC34H58O8
Molecular Weight594.83 g/mol
Exact Mass594.41
IUPAC Name[(3S,4R)-1-[(2S,3R)-3-[2-[(2R,3S)-3-[(3S,4R)-3-acetyloxy-4-hydroxy-4,8-dimethylnon-7-enyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-4-hydroxy-4,8-dimethylnon-7-en-3-yl] acetate
SMILESCC(=O)O[C@@H](CC[C@]1(C)O[C@@H]1CC[C@H]1O[C@@]1(C)CC[C@H](OC(C)=O)[C@](C)(O)CCC=C(C)C)[C@](C)(O)CCC=C(C)C
InChIInChI=1S/C34H58O8/c1-23(2)13-11-19-31(7,37)27(39-25(5)35)17-21-33(9)29(41-33)15-16-30-34(10,42-30)22-18-28(40-26(6)36)32(8,38)20-12-14-24(3)4/h13-14,27-30,37-38H,11-12,15-22H2,1-10H3/t27-,28-,29+,30+,31+,32+,33-,34-/m0/s1
InChIKeyOXMCWUYGHSNTPP-PMYZHRLVSA-N
XLogP6.50
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.83
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3S,4R)-1-[(2S,3R)-3-[2-[(2R,3S)-3-[(3S,4R)-3-acetyloxy-4-hydroxy-4,8-dimethylnon-7-enyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-4-hydroxy-4,8-dimethylnon-7-en-3-yl] acetate with MolForge

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Related Compounds

(E,3S)-9-[(2S,3S)-3-[2-[(2S,3S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-6-ene-2,3-diol
CID 101054072
[(1S,4R)-4-acetyloxy-1-[(2R,5R)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-4-[(2S,5S)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]butyl] acetate
CID 163039864
[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate
CID 12624048
4-[3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]butan-2-one
CID 175675030
[(6E,10S,11S,14S,15R,18E)-10,15-dihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-2,6,18,22-tetraen-11-yl] acetate
CID 162905958
[(E)-5-[(2R,3R)-3-[(3R)-3-bromo-4-hydroxy-4-methylpentyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate
CID 101189632
[(3S,6S,7R,10R,11S,14E,18E)-2,3,6,10,11-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-14,18,22-trien-7-yl] acetate
CID 162904726
(2S)-3-(bromomethyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane
CID 121298365
2-methyl-2-(4-methylpent-3-enyl)-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxirane
CID 14018531
[(1S,4S,5S)-4,5-dihydroxy-1-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-8,12,16-trienyl] acetate
CID 162857234
[(3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methanol
CID 101259052
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methylhept-5-en-2-ol
CID 11470214

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-[(2S,3R)-3-[2-[(2R,3S)-3-[(3S,4R)-3-acetyloxy-4-hydroxy-4,8-dimethylnon-7-enyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-4-hydroxy-4,8-dimethylnon-7-en-3-yl] acetate?
The IUPAC name of [(3S,4R)-1-[(2S,3R)-3-[2-[(2R,3S)-3-[(3S,4R)-3-acetyloxy-4-hydroxy-4,8-dimethylnon-7-enyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-4-hydroxy-4,8-dimethylnon-7-en-3-yl] acetate (CID 101130432) is [(3S,4R)-1-[(2S,3R)-3-[2-[(2R,3S)-3-[(3S,4R)-3-acetyloxy-4-hydroxy-4,8-dimethylnon-7-enyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-4-hydroxy-4,8-dimethylnon-7-en-3-yl] acetate.
What is the SMILES notation for [(3S,4R)-1-[(2S,3R)-3-[2-[(2R,3S)-3-[(3S,4R)-3-acetyloxy-4-hydroxy-4,8-dimethylnon-7-enyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-4-hydroxy-4,8-dimethylnon-7-en-3-yl] acetate?
The canonical SMILES for [(3S,4R)-1-[(2S,3R)-3-[2-[(2R,3S)-3-[(3S,4R)-3-acetyloxy-4-hydroxy-4,8-dimethylnon-7-enyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-4-hydroxy-4,8-dimethylnon-7-en-3-yl] acetate is CC(=O)O[C@@H](CC[C@]1(C)O[C@@H]1CC[C@H]1O[C@@]1(C)CC[C@H](OC(C)=O)[C@](C)(O)CCC=C(C)C)[C@](C)(O)CCC=C(C)C.
What is the InChIKey of [(3S,4R)-1-[(2S,3R)-3-[2-[(2R,3S)-3-[(3S,4R)-3-acetyloxy-4-hydroxy-4,8-dimethylnon-7-enyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-4-hydroxy-4,8-dimethylnon-7-en-3-yl] acetate?
The InChIKey is OXMCWUYGHSNTPP-PMYZHRLVSA-N. The full InChI is InChI=1S/C34H58O8/c1-23(2)13-11-19-31(7,37)27(39-25(5)35)17-21-33(9)29(41-33)15-16-30-34(10,42-30)22-18-28(40-26(6)36)32(8,38)20-12-14-24(3)4/h13-14,27-30,37-38H,11-12,15-22H2,1-10H3/t27-,28-,29+,30+,31+,32+,33-,34-/m0/s1.
What are the key properties of [(3S,4R)-1-[(2S,3R)-3-[2-[(2R,3S)-3-[(3S,4R)-3-acetyloxy-4-hydroxy-4,8-dimethylnon-7-enyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-4-hydroxy-4,8-dimethylnon-7-en-3-yl] acetate?
[(3S,4R)-1-[(2S,3R)-3-[2-[(2R,3S)-3-[(3S,4R)-3-acetyloxy-4-hydroxy-4,8-dimethylnon-7-enyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-4-hydroxy-4,8-dimethylnon-7-en-3-yl] acetate has a molecular weight of 594.83 g/mol, XLogP of 6.50, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-[(2S,3R)-3-[2-[(2R,3S)-3-[(3S,4R)-3-acetyloxy-4-hydroxy-4,8-dimethylnon-7-enyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-4-hydroxy-4,8-dimethylnon-7-en-3-yl] acetate is sourced from PubChem (CID 101130432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).