[3-acetyloxy-6-hydroxy-2-(2-methoxypropan-2-yloxy)-6-(2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)hex-4-enyl] acetate

C30H52O9Si — CID 57044839

IUPAC[3-acetyloxy-6-hydroxy-2-(2-methoxypropan-2-yloxy)-6-(2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)hex-4-enyl] acetate
SMILESCCCCCCCCC1(O[Si](C)(C)C)C=CC(=O)C1C(O)C=CC(OC(C)=O)C(COC(C)=O)OC(C)(C)OC
InChIInChI=1S/C30H52O9Si/c1-10-11-12-13-14-15-19-30(39-40(7,8)9)20-18-25(34)28(30)24(33)16-17-26(37-23(3)32)27(21-36-22(2)31)38-29(4,5)35-6/h16-18,20,24,26-28,33H,10-15,19,21H2,1-9H3
InChIKeyODRPTAOOYIVUGJ-UHFFFAOYSA-N
MW584.82 g/mol
LogP5.26
Rot. Bonds19

About [3-acetyloxy-6-hydroxy-2-(2-methoxypropan-2-yloxy)-6-(2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)hex-4-enyl] acetate

[3-acetyloxy-6-hydroxy-2-(2-methoxypropan-2-yloxy)-6-(2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)hex-4-enyl] acetate (PubChem CID 57044839) has the molecular formula C30H52O9Si and a molecular weight of 584.82 g/mol. Its IUPAC name is [3-acetyloxy-6-hydroxy-2-(2-methoxypropan-2-yloxy)-6-(2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)hex-4-enyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-6-hydroxy-2-(2-methoxypropan-2-yloxy)-6-(2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)hex-4-enyl] acetate
PubChem CID57044839
Molecular FormulaC30H52O9Si
Molecular Weight584.82 g/mol
Exact Mass584.34
IUPAC Name[3-acetyloxy-6-hydroxy-2-(2-methoxypropan-2-yloxy)-6-(2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)hex-4-enyl] acetate
SMILESCCCCCCCCC1(O[Si](C)(C)C)C=CC(=O)C1C(O)C=CC(OC(C)=O)C(COC(C)=O)OC(C)(C)OC
InChIInChI=1S/C30H52O9Si/c1-10-11-12-13-14-15-19-30(39-40(7,8)9)20-18-25(34)28(30)24(33)16-17-26(37-23(3)32)27(21-36-22(2)31)38-29(4,5)35-6/h16-18,20,24,26-28,33H,10-15,19,21H2,1-9H3
InChIKeyODRPTAOOYIVUGJ-UHFFFAOYSA-N
XLogP5.26
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.82
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [3-acetyloxy-6-hydroxy-2-(2-methoxypropan-2-yloxy)-6-(2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)hex-4-enyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

4-Trimethylsilyloxy-5-(1-hydroxy-6-methoxycarbonylhexyl)-4-octyl-2-cyclopentenone
CID 13767764
methyl 7-hydroxy-7-[(2R)-2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl]heptanoate
CID 13767765
[(E,6Z)-2,3-diacetyloxy-6-(2-hydroxy-2-octyl-5-oxocyclopent-3-en-1-ylidene)hex-4-enyl] acetate
CID 22845958
[2,3-Diacetyloxy-6-(2-hydroxy-2-octyl-5-oxocyclopent-3-en-1-ylidene)hex-4-enyl] acetate
CID 53810984
Methyl 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-oxocyclopent-3-en-1-yl]-7-hydroxyhept-2-enoate
CID 56627149
5-[(4S,5R)-4,6-diacetoxy-1-hydroxy-5-(1-methoxy-1-methylethyloxy)-2-hexen-1-yl]-4-octyl-4-trimethylsilyloxy-2-cyclopentenone
CID 67863674
[(2R,3S)-3-acetyloxy-6-(2-butyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)-6-hydroxy-2-(2-methoxypropan-2-yloxy)hex-4-enyl] acetate
CID 67864156
[(E,2R,3S)-3-acetyloxy-6-hydroxy-2-(2-methoxypropan-2-yloxy)-6-(2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)hex-4-enyl] acetate
CID 67914208
[(E,2R,3S)-3-acetyloxy-6-(2-butyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)-6-hydroxy-2-(2-methoxypropan-2-yloxy)hex-4-enyl] acetate
CID 67914212
[(2R,3S)-3-acetyloxy-2-(2-methoxypropan-2-yloxy)-6-(2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-ylidene)hex-4-enyl] acetate
CID 88472391
[(2R,3S)-3-acetyloxy-6-(2-butyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-ylidene)-2-(2-methoxypropan-2-yloxy)hex-4-enyl] acetate
CID 88472437
(E,4R,6S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-9-hydroxy-4,6,8-trimethylnon-1-en-3-one
CID 11305939

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-6-hydroxy-2-(2-methoxypropan-2-yloxy)-6-(2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)hex-4-enyl] acetate?
The IUPAC name of [3-acetyloxy-6-hydroxy-2-(2-methoxypropan-2-yloxy)-6-(2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)hex-4-enyl] acetate (CID 57044839) is [3-acetyloxy-6-hydroxy-2-(2-methoxypropan-2-yloxy)-6-(2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)hex-4-enyl] acetate.
What is the SMILES notation for [3-acetyloxy-6-hydroxy-2-(2-methoxypropan-2-yloxy)-6-(2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)hex-4-enyl] acetate?
The canonical SMILES for [3-acetyloxy-6-hydroxy-2-(2-methoxypropan-2-yloxy)-6-(2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)hex-4-enyl] acetate is CCCCCCCCC1(O[Si](C)(C)C)C=CC(=O)C1C(O)C=CC(OC(C)=O)C(COC(C)=O)OC(C)(C)OC.
What is the InChIKey of [3-acetyloxy-6-hydroxy-2-(2-methoxypropan-2-yloxy)-6-(2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)hex-4-enyl] acetate?
The InChIKey is ODRPTAOOYIVUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O9Si/c1-10-11-12-13-14-15-19-30(39-40(7,8)9)20-18-25(34)28(30)24(33)16-17-26(37-23(3)32)27(21-36-22(2)31)38-29(4,5)35-6/h16-18,20,24,26-28,33H,10-15,19,21H2,1-9H3.
What are the key properties of [3-acetyloxy-6-hydroxy-2-(2-methoxypropan-2-yloxy)-6-(2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)hex-4-enyl] acetate?
[3-acetyloxy-6-hydroxy-2-(2-methoxypropan-2-yloxy)-6-(2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)hex-4-enyl] acetate has a molecular weight of 584.82 g/mol, XLogP of 5.26, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-6-hydroxy-2-(2-methoxypropan-2-yloxy)-6-(2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-yl)hex-4-enyl] acetate is sourced from PubChem (CID 57044839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).