trans-dimethyl (3S,4S)-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl]cyclopentane-1,1-dicarboxylate

C30H54B2O8 — CID 177405370

IUPACtrans-dimethyl (3S,4S)-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl]cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H](CCCCCCCCB2OC(C)(C)C(C)(C)O2)[C@@H](CB2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C30H54B2O8/c1-26(2)27(3,4)38-31(37-26)18-16-14-12-11-13-15-17-22-19-30(24(33)35-9,25(34)36-10)20-23(22)21-32-39-28(5,6)29(7,8)40-32/h22-23H,11-21H2,1-10H3/t22-,23+/m0/s1
InChIKeyDKMXRDOWBOFINV-XZOQPEGZSA-N
MW564.38 g/mol
LogP6.26
Rot. Bonds13

About trans-dimethyl (3S,4S)-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl]cyclopentane-1,1-dicarboxylate

trans-dimethyl (3S,4S)-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl]cyclopentane-1,1-dicarboxylate (PubChem CID 177405370) has the molecular formula C30H54B2O8 and a molecular weight of 564.38 g/mol. Its IUPAC name is trans-dimethyl (3S,4S)-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl]cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-dimethyl (3S,4S)-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl]cyclopentane-1,1-dicarboxylate
PubChem CID177405370
Molecular FormulaC30H54B2O8
Molecular Weight564.38 g/mol
Exact Mass564.40
IUPAC Nametrans-dimethyl (3S,4S)-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl]cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H](CCCCCCCCB2OC(C)(C)C(C)(C)O2)[C@@H](CB2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C30H54B2O8/c1-26(2)27(3,4)38-31(37-26)18-16-14-12-11-13-15-17-22-19-30(24(33)35-9,25(34)36-10)20-23(22)21-32-39-28(5,6)29(7,8)40-32/h22-23H,11-21H2,1-10H3/t22-,23+/m0/s1
InChIKeyDKMXRDOWBOFINV-XZOQPEGZSA-N
XLogP6.26
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.38
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

trans-dimethyl (3S,4S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclopentane-1,1-dicarboxylate
CID 177481584
(2,5-dihydroxypyrrol-1-yl) [(1R,2R)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]cyclopropyl] carbonate
CID 123379641
trans-dimethyl (3S,4S)-3-pentyl-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate
CID 102006866
trans-dimethyl (3S,4S)-3-ethyl-4-(4-triethylsilylbutyl)cyclopentane-1,1-dicarboxylate
CID 177499178
N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide
CID 163353914
ethyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptanoate
CID 57361022
1-O-benzyl 2-O-methyl (2R,3R)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
CID 155793078
trans-(1R,3S)-3-amino-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]cyclopentane-1-carboxylic acid
CID 158634542
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-2-carboxylic acid
CID 175868940
N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanamide
CID 163343032
ethyl 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]cyclopropane-1-carboxylate
CID 146082172
2-(5-bromopentyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 57431235

Frequently Asked Questions

What is the IUPAC name of trans-dimethyl (3S,4S)-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl]cyclopentane-1,1-dicarboxylate?
The IUPAC name of trans-dimethyl (3S,4S)-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl]cyclopentane-1,1-dicarboxylate (CID 177405370) is trans-dimethyl (3S,4S)-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl]cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for trans-dimethyl (3S,4S)-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl]cyclopentane-1,1-dicarboxylate?
The canonical SMILES for trans-dimethyl (3S,4S)-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl]cyclopentane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@H](CCCCCCCCB2OC(C)(C)C(C)(C)O2)[C@@H](CB2OC(C)(C)C(C)(C)O2)C1.
What is the InChIKey of trans-dimethyl (3S,4S)-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl]cyclopentane-1,1-dicarboxylate?
The InChIKey is DKMXRDOWBOFINV-XZOQPEGZSA-N. The full InChI is InChI=1S/C30H54B2O8/c1-26(2)27(3,4)38-31(37-26)18-16-14-12-11-13-15-17-22-19-30(24(33)35-9,25(34)36-10)20-23(22)21-32-39-28(5,6)29(7,8)40-32/h22-23H,11-21H2,1-10H3/t22-,23+/m0/s1.
What are the key properties of trans-dimethyl (3S,4S)-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl]cyclopentane-1,1-dicarboxylate?
trans-dimethyl (3S,4S)-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl]cyclopentane-1,1-dicarboxylate has a molecular weight of 564.38 g/mol, XLogP of 6.26, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-dimethyl (3S,4S)-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl]cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 177405370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).