7-[(1R,2R,3R)-5-acetyloxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-3-hydroxycyclopentyl]heptanoic acid;7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]heptanoic acid

C54H94O11Si — CID 160986299

IUPAC7-[(1R,2R,3R)-5-acetyloxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-3-hydroxycyclopentyl]heptanoic acid;7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]heptanoic acid
SMILESCCCC1(C(C/C=C/[C@H]2[C@H](O)CC(OC(C)=O)[C@@H]2CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)CCC1.CCCC1(C(O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)O)CCC1
InChIInChI=1S/C31H56O6Si.C23H38O5/c1-8-19-31(20-14-21-31)28(37-38(6,7)30(3,4)5)17-13-16-24-25(15-11-9-10-12-18-29(34)35)27(22-26(24)33)36-23(2)32;1-2-13-23(14-8-15-23)21(26)11-7-10-18-17(19(24)16-20(18)25)9-5-3-4-6-12-22(27)28/h13,16,24-28,33H,8-12,14-15,17-22H2,1-7H3,(H,34,35);7,10,17-18,20-21,25-26H,2-6,8-9,11-16H2,1H3,(H,27,28)/b16-13+;10-7+/t24-,25-,26-,27?,28?;17-,18-,20-,21?/m11/s1
InChIKeyTUAFULLYWZIYMY-HJHVXGEVSA-N
MW947.42 g/mol
LogP11.90
Rot. Bonds29

About 7-[(1R,2R,3R)-5-acetyloxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-3-hydroxycyclopentyl]heptanoic acid;7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]heptanoic acid

7-[(1R,2R,3R)-5-acetyloxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-3-hydroxycyclopentyl]heptanoic acid;7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]heptanoic acid (PubChem CID 160986299) has the molecular formula C54H94O11Si and a molecular weight of 947.42 g/mol. Its IUPAC name is 7-[(1R,2R,3R)-5-acetyloxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-3-hydroxycyclopentyl]heptanoic acid;7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R)-5-acetyloxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-3-hydroxycyclopentyl]heptanoic acid;7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]heptanoic acid
PubChem CID160986299
Molecular FormulaC54H94O11Si
Molecular Weight947.42 g/mol
Exact Mass946.66
IUPAC Name7-[(1R,2R,3R)-5-acetyloxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-3-hydroxycyclopentyl]heptanoic acid;7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]heptanoic acid
SMILESCCCC1(C(C/C=C/[C@H]2[C@H](O)CC(OC(C)=O)[C@@H]2CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)CCC1.CCCC1(C(O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)O)CCC1
InChIInChI=1S/C31H56O6Si.C23H38O5/c1-8-19-31(20-14-21-31)28(37-38(6,7)30(3,4)5)17-13-16-24-25(15-11-9-10-12-18-29(34)35)27(22-26(24)33)36-23(2)32;1-2-13-23(14-8-15-23)21(26)11-7-10-18-17(19(24)16-20(18)25)9-5-3-4-6-12-22(27)28/h13,16,24-28,33H,8-12,14-15,17-22H2,1-7H3,(H,34,35);7,10,17-18,20-21,25-26H,2-6,8-9,11-16H2,1H3,(H,27,28)/b16-13+;10-7+/t24-,25-,26-,27?,28?;17-,18-,20-,21?/m11/s1
InChIKeyTUAFULLYWZIYMY-HJHVXGEVSA-N
XLogP11.90
TPSA187.89 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.42
LogP ≤ 511.90
H-Bond Donors ≤ 55
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-[(1R,2R,3R)-5-acetyloxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-3-hydroxycyclopentyl]heptanoic acid;7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]heptanoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]heptanoate
CID 5311035
(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]cyclopentan-1-one
CID 22806598
(Z)-7-[(1S,2R,3S)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35021659
4-[2-[(1R,2R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
CID 59962762
(Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 70138738
(Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 70273382
methyl 7-[(1R,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate
CID 90791084
7-[(1R,2R,3R)-2-[3-(1-butylcyclobutyl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 22797916
7-[3-hydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopentyl]heptanoic acid
CID 14445792
4-[2-[(1R,2R)-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]ethyl]benzoic acid
CID 91270743
7-[(2R)-3-hydroxy-2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 91573643
7-[(1S,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 126968653

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R)-5-acetyloxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-3-hydroxycyclopentyl]heptanoic acid;7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3R)-5-acetyloxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-3-hydroxycyclopentyl]heptanoic acid;7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]heptanoic acid (CID 160986299) is 7-[(1R,2R,3R)-5-acetyloxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-3-hydroxycyclopentyl]heptanoic acid;7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R)-5-acetyloxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-3-hydroxycyclopentyl]heptanoic acid;7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R)-5-acetyloxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-3-hydroxycyclopentyl]heptanoic acid;7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]heptanoic acid is CCCC1(C(C/C=C/[C@H]2[C@H](O)CC(OC(C)=O)[C@@H]2CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)CCC1.CCCC1(C(O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)O)CCC1.
What is the InChIKey of 7-[(1R,2R,3R)-5-acetyloxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-3-hydroxycyclopentyl]heptanoic acid;7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The InChIKey is TUAFULLYWZIYMY-HJHVXGEVSA-N. The full InChI is InChI=1S/C31H56O6Si.C23H38O5/c1-8-19-31(20-14-21-31)28(37-38(6,7)30(3,4)5)17-13-16-24-25(15-11-9-10-12-18-29(34)35)27(22-26(24)33)36-23(2)32;1-2-13-23(14-8-15-23)21(26)11-7-10-18-17(19(24)16-20(18)25)9-5-3-4-6-12-22(27)28/h13,16,24-28,33H,8-12,14-15,17-22H2,1-7H3,(H,34,35);7,10,17-18,20-21,25-26H,2-6,8-9,11-16H2,1H3,(H,27,28)/b16-13+;10-7+/t24-,25-,26-,27?,28?;17-,18-,20-,21?/m11/s1.
What are the key properties of 7-[(1R,2R,3R)-5-acetyloxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-3-hydroxycyclopentyl]heptanoic acid;7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]heptanoic acid?
7-[(1R,2R,3R)-5-acetyloxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-3-hydroxycyclopentyl]heptanoic acid;7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]heptanoic acid has a molecular weight of 947.42 g/mol, XLogP of 11.90, 29 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R)-5-acetyloxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-3-hydroxycyclopentyl]heptanoic acid;7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 160986299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).