7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethylcyclobutyl)but-1-enyl]-5-methylsulfonyloxycyclopentyl]hept-5-enoic acid

C35H66O7SSi2 — CID 87720001

IUPAC7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethylcyclobutyl)but-1-enyl]-5-methylsulfonyloxycyclopentyl]hept-5-enoic acid
SMILESCCC1(C(C/C=C/[C@@H]2[C@@H](CC=CCCCC(=O)O)[C@@H](OS(C)(=O)=O)C[C@H]2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC1
InChIInChI=1S/C35H66O7SSi2/c1-13-35(24-19-25-35)31(42-45(11,12)34(5,6)7)22-18-21-28-27(20-16-14-15-17-23-32(36)37)29(40-43(8,38)39)26-30(28)41-44(9,10)33(2,3)4/h14,16,18,21,27-31H,13,15,17,19-20,22-26H2,1-12H3,(H,36,37)/b16-14?,21-18+/t27-,28-,29+,30-,31?/m1/s1
InChIKeyGGFSVCYLRHAPFP-CYJHMGJJSA-N
MW687.14 g/mol
LogP9.48
Rot. Bonds17

About 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethylcyclobutyl)but-1-enyl]-5-methylsulfonyloxycyclopentyl]hept-5-enoic acid

7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethylcyclobutyl)but-1-enyl]-5-methylsulfonyloxycyclopentyl]hept-5-enoic acid (PubChem CID 87720001) has the molecular formula C35H66O7SSi2 and a molecular weight of 687.14 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethylcyclobutyl)but-1-enyl]-5-methylsulfonyloxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethylcyclobutyl)but-1-enyl]-5-methylsulfonyloxycyclopentyl]hept-5-enoic acid
PubChem CID87720001
Molecular FormulaC35H66O7SSi2
Molecular Weight687.14 g/mol
Exact Mass686.41
IUPAC Name7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethylcyclobutyl)but-1-enyl]-5-methylsulfonyloxycyclopentyl]hept-5-enoic acid
SMILESCCC1(C(C/C=C/[C@@H]2[C@@H](CC=CCCCC(=O)O)[C@@H](OS(C)(=O)=O)C[C@H]2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC1
InChIInChI=1S/C35H66O7SSi2/c1-13-35(24-19-25-35)31(42-45(11,12)34(5,6)7)22-18-21-28-27(20-16-14-15-17-23-32(36)37)29(40-43(8,38)39)26-30(28)41-44(9,10)33(2,3)4/h14,16,18,21,27-31H,13,15,17,19-20,22-26H2,1-12H3,(H,36,37)/b16-14?,21-18+/t27-,28-,29+,30-,31?/m1/s1
InChIKeyGGFSVCYLRHAPFP-CYJHMGJJSA-N
XLogP9.48
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.14
LogP ≤ 59.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethylcyclobutyl)but-1-enyl]-5-methylsulfonyloxycyclopentyl]hept-5-enoic acid with MolForge

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Related Compounds

7-[(1R,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethylcyclobutyl)but-1-enyl]-5-methylsulfonyloxycyclopentyl]hept-5-enoic acid
CID 173144662
(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-(4-methylphenyl)sulfonyloxycyclopentyl]hept-5-enoate
CID 91595080
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
(Z)-7-[(1R,2R,3S,5R)-2-[(E,3S)-3-hydroxypent-1-enyl]-3,5-bis(methylsulfonyloxy)cyclopentyl]hept-5-enoic acid
CID 134883771
(Z)-7-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 11527692
(Z)-7-[(1R,2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
CID 10507519
(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
methyl (Z)-7-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formylcyclopentyl]hept-5-enoate
CID 11145509
methyl (Z)-7-[(1R,2R,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 140538305
(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2Z,5Z)-octa-2,5-dienyl]cyclopentane-1-carbaldehyde
CID 101166285
(Z)-7-[(1R,2R,3R,4S)-3-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 88657565

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethylcyclobutyl)but-1-enyl]-5-methylsulfonyloxycyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethylcyclobutyl)but-1-enyl]-5-methylsulfonyloxycyclopentyl]hept-5-enoic acid (CID 87720001) is 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethylcyclobutyl)but-1-enyl]-5-methylsulfonyloxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethylcyclobutyl)but-1-enyl]-5-methylsulfonyloxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethylcyclobutyl)but-1-enyl]-5-methylsulfonyloxycyclopentyl]hept-5-enoic acid is CCC1(C(C/C=C/[C@@H]2[C@@H](CC=CCCCC(=O)O)[C@@H](OS(C)(=O)=O)C[C@H]2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC1.
What is the InChIKey of 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethylcyclobutyl)but-1-enyl]-5-methylsulfonyloxycyclopentyl]hept-5-enoic acid?
The InChIKey is GGFSVCYLRHAPFP-CYJHMGJJSA-N. The full InChI is InChI=1S/C35H66O7SSi2/c1-13-35(24-19-25-35)31(42-45(11,12)34(5,6)7)22-18-21-28-27(20-16-14-15-17-23-32(36)37)29(40-43(8,38)39)26-30(28)41-44(9,10)33(2,3)4/h14,16,18,21,27-31H,13,15,17,19-20,22-26H2,1-12H3,(H,36,37)/b16-14?,21-18+/t27-,28-,29+,30-,31?/m1/s1.
What are the key properties of 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethylcyclobutyl)but-1-enyl]-5-methylsulfonyloxycyclopentyl]hept-5-enoic acid?
7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethylcyclobutyl)but-1-enyl]-5-methylsulfonyloxycyclopentyl]hept-5-enoic acid has a molecular weight of 687.14 g/mol, XLogP of 9.48, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethylcyclobutyl)but-1-enyl]-5-methylsulfonyloxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 87720001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).