[(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

C34H58O8 — CID 163039864

IUPAC[(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
SMILESCC(=O)O[C@@H](CC[C@@H](OC(C)=O)[C@]1(C)CC[C@@H]([C@@](C)(O)CCC=C(C)C)O1)[C@@]1(C)CC[C@H]([C@@](C)(O)CCC=C(C)C)O1
InChIInChI=1S/C34H58O8/c1-23(2)13-11-19-31(7,37)27-17-21-33(9,41-27)29(39-25(5)35)15-16-30(40-26(6)36)34(10)22-18-28(42-34)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
InChIKeyUEWPQEARKYIFFJ-GWKZEHNLSA-N
MW594.83 g/mol
LogP6.50
Rot. Bonds15

About [(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

[(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 (PubChem CID 163039864) has the molecular formula C34H58O8 and a molecular weight of 594.83 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163039864
Molecular FormulaC34H58O8
Molecular Weight594.83 g/mol
Exact Mass594.41
IUPAC Name[(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
SMILESCC(=O)O[C@@H](CC[C@@H](OC(C)=O)[C@]1(C)CC[C@@H]([C@@](C)(O)CCC=C(C)C)O1)[C@@]1(C)CC[C@H]([C@@](C)(O)CCC=C(C)C)O1
InChIInChI=1S/C34H58O8/c1-23(2)13-11-19-31(7,37)27-17-21-33(9,41-27)29(39-25(5)35)15-16-30(40-26(6)36)34(10)22-18-28(42-34)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
InChIKeyUEWPQEARKYIFFJ-GWKZEHNLSA-N
XLogP6.50
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
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'}

Analyze [(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 with MolForge

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Related Compounds

[(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
(2S)-2-[(2R,5S)-5-[(2R,5S)-5-[(2R,5S)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-ol
CID 163001933
(2S)-2-[(2R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-ol
CID 10881524
(1R,4E,8E,12R,13S)-1-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,16-triene-1,12,13-triol
CID 15813635
[(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
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methylhept-5-en-2-ol
CID 11470214
(2S)-2-[(2R,5S)-5-[(2R,5S)-5-[(2R,5S)-5-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-ol
CID 42599666
(3R,6S)-6-[(2R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol
CID 42600161
[(2E,6Z,10S)-10-hydroxy-10-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6-dienyl] acetate
CID 101251988
[(E,6R)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl] acetate
CID 72695955
ethyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,5R)-5-[(2S)-2-(methoxymethoxy)-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-2-methylhex-2-enoate
CID 14059925
(3R)-6-[(2R,5S)-5-[(2R,5R)-5-[(2R,5S,6R)-5-hydroxy-2,6-dimethyl-6-(4-methylpent-3-enyl)oxan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol
CID 10649798

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H](CC[C@@H](OC(C)=O)[C@]1(C)CC[C@@H]([C@@](C)(O)CCC=C(C)C)O1)[C@@]1(C)CC[C@H]([C@@](C)(O)CCC=C(C)C)O1.
What is the InChIKey of [(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?
The InChIKey is UEWPQEARKYIFFJ-GWKZEHNLSA-N. The full InChI is InChI=1S/C34H58O8/c1-23(2)13-11-19-31(7,37)27-17-21-33(9,41-27)29(39-25(5)35)15-16-30(40-26(6)36)34(10)22-18-28(42-34)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 [(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?
[(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 has a molecular weight of 594.83 g/mol, XLogP of 6.50, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163039864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).