[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate

C57H60O7 — CID 58429846

IUPAC[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)O[C@@H](COC1OC(COC)C(C)C(C)C1C)[C@@H]1OC(C)(C)O[C@@H]1/C=C\CCCCCCCCCCCC
InChIInChI=1S/C57H60O7/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-54(58)61-53(47-60-56-50(5)48(3)49(4)52(62-56)46-59-8)55-51(63-57(6,7)64-55)44-42-40-38-36-34-22-20-18-16-14-12-10-2/h42,44,48-53,55-56H,10,12,14,16,18,20,22,34,36,38,40,46-47H2,1-8H3/b44-42-/t48?,49?,50?,51-,52?,53+,55-,56?/m1/s1
InChIKeyBCMFCAQKIGUUTL-DFKFVXGUSA-N
MW857.10 g/mol
LogP7.64
Rot. Bonds19

About [(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate

[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate (PubChem CID 58429846) has the molecular formula C57H60O7 and a molecular weight of 857.10 g/mol. Its IUPAC name is [(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate.

Molecular Properties

Compound Name[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate
PubChem CID58429846
Molecular FormulaC57H60O7
Molecular Weight857.10 g/mol
Exact Mass856.43
IUPAC Name[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)O[C@@H](COC1OC(COC)C(C)C(C)C1C)[C@@H]1OC(C)(C)O[C@@H]1/C=C\CCCCCCCCCCCC
InChIInChI=1S/C57H60O7/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-54(58)61-53(47-60-56-50(5)48(3)49(4)52(62-56)46-59-8)55-51(63-57(6,7)64-55)44-42-40-38-36-34-22-20-18-16-14-12-10-2/h42,44,48-53,55-56H,10,12,14,16,18,20,22,34,36,38,40,46-47H2,1-8H3/b44-42-/t48?,49?,50?,51-,52?,53+,55-,56?/m1/s1
InChIKeyBCMFCAQKIGUUTL-DFKFVXGUSA-N
XLogP7.64
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.10
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate with MolForge

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Related Compounds

N-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-1-enyl-1,3-dioxolan-4-yl]-2-[(2S,4S,5R)-6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethyl]-N-methylhexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide
CID 159985752
[(1S)-2-[(7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-1-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate;[(1S)-1-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate
CID 123845508
[(4S,5S)-5-[(Z)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 177473200
(1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanol
CID 25138429
[(3S,4S,6R)-6-[3-hexadecoxy-2-(methoxycarbonylamino)propoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate
CID 130187909
(2S,3R,4S,5S,6R)-2-[(2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 71574061
N-[(E,2S,3R)-1-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-3-hydroxyoctadec-4-en-2-yl]tetracos-15-enamide
CID 70971066
(1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tridec-1-enyl]-1,3-dioxolan-4-yl]-2-trityloxyethanol
CID 56954451
N-[(E,2S,3S)-3-methoxy-1-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]-N-methyltetracosanamide
CID 134755488
(4S,5S)-4-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-5-[(Z)-non-1-enyl]-1,3-dioxolane
CID 10619567
ethyl (E)-3-[(4S,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]prop-2-enoate
CID 53354882
methyl (5Z,8S,9E)-10-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-8-hydroxydeca-5,9-dienoate
CID 11015057

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate?
The IUPAC name of [(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate (CID 58429846) is [(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate.
What is the SMILES notation for [(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate?
The canonical SMILES for [(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate is CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)O[C@@H](COC1OC(COC)C(C)C(C)C1C)[C@@H]1OC(C)(C)O[C@@H]1/C=C\CCCCCCCCCCCC.
What is the InChIKey of [(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate?
The InChIKey is BCMFCAQKIGUUTL-DFKFVXGUSA-N. The full InChI is InChI=1S/C57H60O7/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-54(58)61-53(47-60-56-50(5)48(3)49(4)52(62-56)46-59-8)55-51(63-57(6,7)64-55)44-42-40-38-36-34-22-20-18-16-14-12-10-2/h42,44,48-53,55-56H,10,12,14,16,18,20,22,34,36,38,40,46-47H2,1-8H3/b44-42-/t48?,49?,50?,51-,52?,53+,55-,56?/m1/s1.
What are the key properties of [(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate?
[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate has a molecular weight of 857.10 g/mol, XLogP of 7.64, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate is sourced from PubChem (CID 58429846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).