[(1S,2R,3R,4R)-2-(6-bromohex-2-enyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[3-(methoxymethyl)phenyl]pent-1-enyl]cyclopentyl] acetate

C38H65BrO5Si2 — CID 91013030

IUPAC[(1S,2R,3R,4R)-2-(6-bromohex-2-enyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[3-(methoxymethyl)phenyl]pent-1-enyl]cyclopentyl] acetate
SMILESCOCc1cccc(CC[C@@H](C=C[C@@H]2[C@@H](CC=CCCCBr)[C@@H](OC(C)=O)C[C@H]2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C38H65BrO5Si2/c1-29(40)42-35-27-36(44-46(11,12)38(5,6)7)34(33(35)20-15-13-14-16-25-39)24-23-32(43-45(9,10)37(2,3)4)22-21-30-18-17-19-31(26-30)28-41-8/h13,15,17-19,23-24,26,32-36H,14,16,20-22,25,27-28H2,1-12H3/t32-,33+,34+,35-,36+/m0/s1
InChIKeyMYOSBQZFRWLBPW-JLHOXTAVSA-N
MW738.01 g/mol
LogP10.79
Rot. Bonds17

About [(1S,2R,3R,4R)-2-(6-bromohex-2-enyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[3-(methoxymethyl)phenyl]pent-1-enyl]cyclopentyl] acetate

[(1S,2R,3R,4R)-2-(6-bromohex-2-enyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[3-(methoxymethyl)phenyl]pent-1-enyl]cyclopentyl] acetate (PubChem CID 91013030) has the molecular formula C38H65BrO5Si2 and a molecular weight of 738.01 g/mol. Its IUPAC name is [(1S,2R,3R,4R)-2-(6-bromohex-2-enyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[3-(methoxymethyl)phenyl]pent-1-enyl]cyclopentyl] acetate.

Molecular Properties

Compound Name[(1S,2R,3R,4R)-2-(6-bromohex-2-enyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[3-(methoxymethyl)phenyl]pent-1-enyl]cyclopentyl] acetate
PubChem CID91013030
Molecular FormulaC38H65BrO5Si2
Molecular Weight738.01 g/mol
Exact Mass736.36
IUPAC Name[(1S,2R,3R,4R)-2-(6-bromohex-2-enyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[3-(methoxymethyl)phenyl]pent-1-enyl]cyclopentyl] acetate
SMILESCOCc1cccc(CC[C@@H](C=C[C@@H]2[C@@H](CC=CCCCBr)[C@@H](OC(C)=O)C[C@H]2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C38H65BrO5Si2/c1-29(40)42-35-27-36(44-46(11,12)38(5,6)7)34(33(35)20-15-13-14-16-25-39)24-23-32(43-45(9,10)37(2,3)4)22-21-30-18-17-19-31(26-30)28-41-8/h13,15,17-19,23-24,26,32-36H,14,16,20-22,25,27-28H2,1-12H3/t32-,33+,34+,35-,36+/m0/s1
InChIKeyMYOSBQZFRWLBPW-JLHOXTAVSA-N
XLogP10.79
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.01
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2R,3R,4R)-2-(6-bromohex-2-enyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[3-(methoxymethyl)phenyl]pent-1-enyl]cyclopentyl] acetate with MolForge

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Related Compounds

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
(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
[(1S,2R,3R,4S)-2-[(Z)-6-bromohex-2-enyl]-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yl)prop-1-enyl]-4-fluorocyclopentyl] acetate
CID 58715002
(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-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
(Z)-7-[(2R)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 59905097
potassium;(3aR,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-5-(3,5-difluorophenyl)pentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol;[(1S,2R,4R)-2-[(Z)-6-bromohex-2-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3,5-difluorophenyl)pentyl]cyclopentyl] acetate;4-(triphenyl-λ5-phosphanylidene)butanoate
CID 158592022
(Z)-7-[(1S,2S,3S,5R)-2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-iodothiophen-2-yl)pent-1-enyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 10147316
methyl (Z)-7-[(1R,2R,3S,5S)-3,5-diacetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 177448080
methyl 7-[3,5-diacetyloxy-2-(3-acetyloxyoct-1-enyl)cyclopentyl]hept-5-enoate
CID 628789
[4-acetyloxy-3-(3-acetyloxy-5-phenoxypent-1-enyl)-2-(6-iodohex-2-enyl)cyclopentyl] acetate
CID 73460176
methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2S,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-triethylsilyloxy-2-(2-triethylsilyloxyethyl)cyclopentyl]hept-6-enoate
CID 11686397

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R)-2-(6-bromohex-2-enyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[3-(methoxymethyl)phenyl]pent-1-enyl]cyclopentyl] acetate?
The IUPAC name of [(1S,2R,3R,4R)-2-(6-bromohex-2-enyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[3-(methoxymethyl)phenyl]pent-1-enyl]cyclopentyl] acetate (CID 91013030) is [(1S,2R,3R,4R)-2-(6-bromohex-2-enyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[3-(methoxymethyl)phenyl]pent-1-enyl]cyclopentyl] acetate.
What is the SMILES notation for [(1S,2R,3R,4R)-2-(6-bromohex-2-enyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[3-(methoxymethyl)phenyl]pent-1-enyl]cyclopentyl] acetate?
The canonical SMILES for [(1S,2R,3R,4R)-2-(6-bromohex-2-enyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[3-(methoxymethyl)phenyl]pent-1-enyl]cyclopentyl] acetate is COCc1cccc(CC[C@@H](C=C[C@@H]2[C@@H](CC=CCCCBr)[C@@H](OC(C)=O)C[C@H]2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)c1.
What is the InChIKey of [(1S,2R,3R,4R)-2-(6-bromohex-2-enyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[3-(methoxymethyl)phenyl]pent-1-enyl]cyclopentyl] acetate?
The InChIKey is MYOSBQZFRWLBPW-JLHOXTAVSA-N. The full InChI is InChI=1S/C38H65BrO5Si2/c1-29(40)42-35-27-36(44-46(11,12)38(5,6)7)34(33(35)20-15-13-14-16-25-39)24-23-32(43-45(9,10)37(2,3)4)22-21-30-18-17-19-31(26-30)28-41-8/h13,15,17-19,23-24,26,32-36H,14,16,20-22,25,27-28H2,1-12H3/t32-,33+,34+,35-,36+/m0/s1.
What are the key properties of [(1S,2R,3R,4R)-2-(6-bromohex-2-enyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[3-(methoxymethyl)phenyl]pent-1-enyl]cyclopentyl] acetate?
[(1S,2R,3R,4R)-2-(6-bromohex-2-enyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[3-(methoxymethyl)phenyl]pent-1-enyl]cyclopentyl] acetate has a molecular weight of 738.01 g/mol, XLogP of 10.79, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4R)-2-(6-bromohex-2-enyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[3-(methoxymethyl)phenyl]pent-1-enyl]cyclopentyl] acetate is sourced from PubChem (CID 91013030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).