methyl (Z)-6-bromo-7-[(1R,2R,3R)-2-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate

C29H47BrO4Si — CID 174150566

IUPACmethyl (Z)-6-bromo-7-[(1R,2R,3R)-2-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate
SMILESCC#CC[C@H](C)[C@@H](/C=C/[C@H]1[C@H](C)CC(=O)[C@@H]1C/C(Br)=C/CCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H47BrO4Si/c1-10-11-14-21(2)27(34-35(8,9)29(4,5)6)18-17-24-22(3)19-26(31)25(24)20-23(30)15-12-13-16-28(32)33-7/h15,17-18,21-22,24-25,27H,12-14,16,19-20H2,1-9H3/b18-17+,23-15-/t21-,22+,24-,25+,27+/m0/s1
InChIKeyRMNNTCBGJHPKTQ-WDWGVKLOSA-N
MW567.68 g/mol
LogP7.84
Rot. Bonds12

About methyl (Z)-6-bromo-7-[(1R,2R,3R)-2-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate

methyl (Z)-6-bromo-7-[(1R,2R,3R)-2-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate (PubChem CID 174150566) has the molecular formula C29H47BrO4Si and a molecular weight of 567.68 g/mol. Its IUPAC name is methyl (Z)-6-bromo-7-[(1R,2R,3R)-2-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-6-bromo-7-[(1R,2R,3R)-2-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate
PubChem CID174150566
Molecular FormulaC29H47BrO4Si
Molecular Weight567.68 g/mol
Exact Mass566.24
IUPAC Namemethyl (Z)-6-bromo-7-[(1R,2R,3R)-2-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate
SMILESCC#CC[C@H](C)[C@@H](/C=C/[C@H]1[C@H](C)CC(=O)[C@@H]1C/C(Br)=C/CCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H47BrO4Si/c1-10-11-14-21(2)27(34-35(8,9)29(4,5)6)18-17-24-22(3)19-26(31)25(24)20-23(30)15-12-13-16-28(32)33-7/h15,17-18,21-22,24-25,27H,12-14,16,19-20H2,1-9H3/b18-17+,23-15-/t21-,22+,24-,25+,27+/m0/s1
InChIKeyRMNNTCBGJHPKTQ-WDWGVKLOSA-N
XLogP7.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.68
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (Z)-6-bromo-7-[(1R,2R,3R)-2-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-oxocyclopentyl]-2-(methoxymethoxy)phenyl]butanoate
CID 69215476
methyl 4-[(1S,2S,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
CID 174232135
propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate
CID 159889572
methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoate
CID 10770403
[(1S,2S,3R,4R)-2-[(Z)-2-bromo-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]cyclopentyl]methyl 4-methylbenzenesulfonate
CID 170518331
methyl 4-[3-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-chlorocyclopentyl]-2-(methoxymethoxy)phenyl]butanoate
CID 59680446
7-[(1R,2R,3R)-2-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3-methyl-5-oxocyclopentyl]heptanoic acid
CID 22813114
methyl (Z)-7-[(1R,2R,3R,5R)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 70550373
methyl (5E)-5-[(3aS,4R,6aR)-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 146580224
methyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxoheptanoate
CID 14463532
ethane;methyl (5E)-5-[4-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 144639036
methyl 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 53394160

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-6-bromo-7-[(1R,2R,3R)-2-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-6-bromo-7-[(1R,2R,3R)-2-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate (CID 174150566) is methyl (Z)-6-bromo-7-[(1R,2R,3R)-2-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-6-bromo-7-[(1R,2R,3R)-2-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-6-bromo-7-[(1R,2R,3R)-2-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate is CC#CC[C@H](C)[C@@H](/C=C/[C@H]1[C@H](C)CC(=O)[C@@H]1C/C(Br)=C/CCCC(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (Z)-6-bromo-7-[(1R,2R,3R)-2-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate?
The InChIKey is RMNNTCBGJHPKTQ-WDWGVKLOSA-N. The full InChI is InChI=1S/C29H47BrO4Si/c1-10-11-14-21(2)27(34-35(8,9)29(4,5)6)18-17-24-22(3)19-26(31)25(24)20-23(30)15-12-13-16-28(32)33-7/h15,17-18,21-22,24-25,27H,12-14,16,19-20H2,1-9H3/b18-17+,23-15-/t21-,22+,24-,25+,27+/m0/s1.
What are the key properties of methyl (Z)-6-bromo-7-[(1R,2R,3R)-2-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate?
methyl (Z)-6-bromo-7-[(1R,2R,3R)-2-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 567.68 g/mol, XLogP of 7.84, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-6-bromo-7-[(1R,2R,3R)-2-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 174150566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).