tetrakis(2-O-benzyl 1-O-tert-butyl (2R)-cyclopentane-1,2-dicarboxylate);3,3-dimethylhexane;4,4-dimethylhex-1-ene;hex-5-en-3-ol;hex-5-en-3-one;(1R)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid;propanal

C114H176O23 — CID 159536001

IUPACtetrakis(2-O-benzyl 1-O-tert-butyl (2R)-cyclopentane-1,2-dicarboxylate);3,3-dimethylhexane;4,4-dimethylhex-1-ene;hex-5-en-3-ol;hex-5-en-3-one;(1R)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid;propanal
SMILESC=CCC(=O)CC.C=CCC(C)(C)CC.C=CCC(O)CC.CC(C)(C)OC(=O)C1CCC[C@H]1C(=O)O.CC(C)(C)OC(=O)C1CCC[C@H]1C(=O)OCc1ccccc1.CC(C)(C)OC(=O)C1CCC[C@H]1C(=O)OCc1ccccc1.CC(C)(C)OC(=O)C1CCC[C@H]1C(=O)OCc1ccccc1.CC(C)(C)OC(=O)C1CCC[C@H]1C(=O)OCc1ccccc1.CCC=O.CCCC(C)(C)CC
InChIInChI=1S/4C18H24O4.C11H18O4.C8H18.C8H16.C6H12O.C6H10O.C3H6O/c4*1-18(2,3)22-17(20)15-11-7-10-14(15)16(19)21-12-13-8-5-4-6-9-13;1-11(2,3)15-10(14)8-6-4-5-7(8)9(12)13;2*1-5-7-8(3,4)6-2;2*1-3-5-6(7)4-2;1-2-3-4/h4*4-6,8-9,14-15H,7,10-12H2,1-3H3;7-8H,4-6H2,1-3H3,(H,12,13);5-7H2,1-4H3;5H,1,6-7H2,2-4H3;3,6-7H,1,4-5H2,2H3;3H,1,4-5H2,2H3;3H,2H2,1H3/t4*14-,15?;7-,8?;;;;;/m11111...../s1
InChIKeyMDPCDZCEZOREFX-AWGJGGOYSA-N
MW1914.64 g/mol
LogP25.47
Rot. Bonds31

About tetrakis(2-O-benzyl 1-O-tert-butyl (2R)-cyclopentane-1,2-dicarboxylate);3,3-dimethylhexane;4,4-dimethylhex-1-ene;hex-5-en-3-ol;hex-5-en-3-one;(1R)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid;propanal

tetrakis(2-O-benzyl 1-O-tert-butyl (2R)-cyclopentane-1,2-dicarboxylate);3,3-dimethylhexane;4,4-dimethylhex-1-ene;hex-5-en-3-ol;hex-5-en-3-one;(1R)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid;propanal (PubChem CID 159536001) has the molecular formula C114H176O23 and a molecular weight of 1914.64 g/mol. Its IUPAC name is tetrakis(2-O-benzyl 1-O-tert-butyl (2R)-cyclopentane-1,2-dicarboxylate);3,3-dimethylhexane;4,4-dimethylhex-1-ene;hex-5-en-3-ol;hex-5-en-3-one;(1R)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid;propanal.

Molecular Properties

Compound Nametetrakis(2-O-benzyl 1-O-tert-butyl (2R)-cyclopentane-1,2-dicarboxylate);3,3-dimethylhexane;4,4-dimethylhex-1-ene;hex-5-en-3-ol;hex-5-en-3-one;(1R)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid;propanal
PubChem CID159536001
Molecular FormulaC114H176O23
Molecular Weight1914.64 g/mol
Exact Mass1913.26
IUPAC Nametetrakis(2-O-benzyl 1-O-tert-butyl (2R)-cyclopentane-1,2-dicarboxylate);3,3-dimethylhexane;4,4-dimethylhex-1-ene;hex-5-en-3-ol;hex-5-en-3-one;(1R)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid;propanal
SMILESC=CCC(=O)CC.C=CCC(C)(C)CC.C=CCC(O)CC.CC(C)(C)OC(=O)C1CCC[C@H]1C(=O)O.CC(C)(C)OC(=O)C1CCC[C@H]1C(=O)OCc1ccccc1.CC(C)(C)OC(=O)C1CCC[C@H]1C(=O)OCc1ccccc1.CC(C)(C)OC(=O)C1CCC[C@H]1C(=O)OCc1ccccc1.CC(C)(C)OC(=O)C1CCC[C@H]1C(=O)OCc1ccccc1.CCC=O.CCCC(C)(C)CC
InChIInChI=1S/4C18H24O4.C11H18O4.C8H18.C8H16.C6H12O.C6H10O.C3H6O/c4*1-18(2,3)22-17(20)15-11-7-10-14(15)16(19)21-12-13-8-5-4-6-9-13;1-11(2,3)15-10(14)8-6-4-5-7(8)9(12)13;2*1-5-7-8(3,4)6-2;2*1-3-5-6(7)4-2;1-2-3-4/h4*4-6,8-9,14-15H,7,10-12H2,1-3H3;7-8H,4-6H2,1-3H3,(H,12,13);5-7H2,1-4H3;5H,1,6-7H2,2-4H3;3,6-7H,1,4-5H2,2H3;3H,1,4-5H2,2H3;3H,2H2,1H3/t4*14-,15?;7-,8?;;;;;/m11111...../s1
InChIKeyMDPCDZCEZOREFX-AWGJGGOYSA-N
XLogP25.47
TPSA328.37 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds31
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001914.64
LogP ≤ 525.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis(2-O-benzyl 1-O-tert-butyl (2R)-cyclopentane-1,2-dicarboxylate);3,3-dimethylhexane;4,4-dimethylhex-1-ene;hex-5-en-3-ol;hex-5-en-3-one;(1R)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid;propanal?
The IUPAC name of tetrakis(2-O-benzyl 1-O-tert-butyl (2R)-cyclopentane-1,2-dicarboxylate);3,3-dimethylhexane;4,4-dimethylhex-1-ene;hex-5-en-3-ol;hex-5-en-3-one;(1R)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid;propanal (CID 159536001) is tetrakis(2-O-benzyl 1-O-tert-butyl (2R)-cyclopentane-1,2-dicarboxylate);3,3-dimethylhexane;4,4-dimethylhex-1-ene;hex-5-en-3-ol;hex-5-en-3-one;(1R)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid;propanal.
What is the SMILES notation for tetrakis(2-O-benzyl 1-O-tert-butyl (2R)-cyclopentane-1,2-dicarboxylate);3,3-dimethylhexane;4,4-dimethylhex-1-ene;hex-5-en-3-ol;hex-5-en-3-one;(1R)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid;propanal?
The canonical SMILES for tetrakis(2-O-benzyl 1-O-tert-butyl (2R)-cyclopentane-1,2-dicarboxylate);3,3-dimethylhexane;4,4-dimethylhex-1-ene;hex-5-en-3-ol;hex-5-en-3-one;(1R)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid;propanal is C=CCC(=O)CC.C=CCC(C)(C)CC.C=CCC(O)CC.CC(C)(C)OC(=O)C1CCC[C@H]1C(=O)O.CC(C)(C)OC(=O)C1CCC[C@H]1C(=O)OCc1ccccc1.CC(C)(C)OC(=O)C1CCC[C@H]1C(=O)OCc1ccccc1.CC(C)(C)OC(=O)C1CCC[C@H]1C(=O)OCc1ccccc1.CC(C)(C)OC(=O)C1CCC[C@H]1C(=O)OCc1ccccc1.CCC=O.CCCC(C)(C)CC.
What is the InChIKey of tetrakis(2-O-benzyl 1-O-tert-butyl (2R)-cyclopentane-1,2-dicarboxylate);3,3-dimethylhexane;4,4-dimethylhex-1-ene;hex-5-en-3-ol;hex-5-en-3-one;(1R)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid;propanal?
The InChIKey is MDPCDZCEZOREFX-AWGJGGOYSA-N. The full InChI is InChI=1S/4C18H24O4.C11H18O4.C8H18.C8H16.C6H12O.C6H10O.C3H6O/c4*1-18(2,3)22-17(20)15-11-7-10-14(15)16(19)21-12-13-8-5-4-6-9-13;1-11(2,3)15-10(14)8-6-4-5-7(8)9(12)13;2*1-5-7-8(3,4)6-2;2*1-3-5-6(7)4-2;1-2-3-4/h4*4-6,8-9,14-15H,7,10-12H2,1-3H3;7-8H,4-6H2,1-3H3,(H,12,13);5-7H2,1-4H3;5H,1,6-7H2,2-4H3;3,6-7H,1,4-5H2,2H3;3H,1,4-5H2,2H3;3H,2H2,1H3/t4*14-,15?;7-,8?;;;;;/m11111...../s1.
What are the key properties of tetrakis(2-O-benzyl 1-O-tert-butyl (2R)-cyclopentane-1,2-dicarboxylate);3,3-dimethylhexane;4,4-dimethylhex-1-ene;hex-5-en-3-ol;hex-5-en-3-one;(1R)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid;propanal?
tetrakis(2-O-benzyl 1-O-tert-butyl (2R)-cyclopentane-1,2-dicarboxylate);3,3-dimethylhexane;4,4-dimethylhex-1-ene;hex-5-en-3-ol;hex-5-en-3-one;(1R)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid;propanal has a molecular weight of 1914.64 g/mol, XLogP of 25.47, 31 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-O-benzyl 1-O-tert-butyl (2R)-cyclopentane-1,2-dicarboxylate);3,3-dimethylhexane;4,4-dimethylhex-1-ene;hex-5-en-3-ol;hex-5-en-3-one;(1R)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid;propanal is sourced from PubChem (CID 159536001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).