[(4S,7R)-7-(methoxymethoxy)-7-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]hept-1-en-4-yl] (4R)-4-(methoxymethoxy)oct-7-enoate

C40H74O9 — CID 11650555

IUPAC[(4S,7R)-7-(methoxymethoxy)-7-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]hept-1-en-4-yl] (4R)-4-(methoxymethoxy)oct-7-enoate
SMILESC=CCC[C@H](CCC(=O)O[C@H](CC=C)CC[C@@H](OCOC)[C@H]1CC[C@H]([C@H](CCCCCCCCCCCCCC)OCOC)O1)OCOC
InChIInChI=1S/C40H74O9/c1-7-10-12-13-14-15-16-17-18-19-20-21-24-36(46-32-43-5)38-28-29-39(49-38)37(47-33-44-6)27-25-35(22-9-3)48-40(41)30-26-34(23-11-8-2)45-31-42-4/h8-9,34-39H,2-3,7,10-33H2,1,4-6H3/t34-,35-,36+,37-,38-,39-/m1/s1
InChIKeyBXBOEVCRKSACTH-MMGZJGCVSA-N
MW699.02 g/mol
LogP9.61
Rot. Bonds36

About [(4S,7R)-7-(methoxymethoxy)-7-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]hept-1-en-4-yl] (4R)-4-(methoxymethoxy)oct-7-enoate

[(4S,7R)-7-(methoxymethoxy)-7-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]hept-1-en-4-yl] (4R)-4-(methoxymethoxy)oct-7-enoate (PubChem CID 11650555) has the molecular formula C40H74O9 and a molecular weight of 699.02 g/mol. Its IUPAC name is [(4S,7R)-7-(methoxymethoxy)-7-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]hept-1-en-4-yl] (4R)-4-(methoxymethoxy)oct-7-enoate.

Molecular Properties

Compound Name[(4S,7R)-7-(methoxymethoxy)-7-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]hept-1-en-4-yl] (4R)-4-(methoxymethoxy)oct-7-enoate
PubChem CID11650555
Molecular FormulaC40H74O9
Molecular Weight699.02 g/mol
Exact Mass698.53
IUPAC Name[(4S,7R)-7-(methoxymethoxy)-7-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]hept-1-en-4-yl] (4R)-4-(methoxymethoxy)oct-7-enoate
SMILESC=CCC[C@H](CCC(=O)O[C@H](CC=C)CC[C@@H](OCOC)[C@H]1CC[C@H]([C@H](CCCCCCCCCCCCCC)OCOC)O1)OCOC
InChIInChI=1S/C40H74O9/c1-7-10-12-13-14-15-16-17-18-19-20-21-24-36(46-32-43-5)38-28-29-39(49-38)37(47-33-44-6)27-25-35(22-9-3)48-40(41)30-26-34(23-11-8-2)45-31-42-4/h8-9,34-39H,2-3,7,10-33H2,1,4-6H3/t34-,35-,36+,37-,38-,39-/m1/s1
InChIKeyBXBOEVCRKSACTH-MMGZJGCVSA-N
XLogP9.61
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds36
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.02
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S,7R)-7-(methoxymethoxy)-7-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]hept-1-en-4-yl] (4R)-4-(methoxymethoxy)oct-7-enoate?
The IUPAC name of [(4S,7R)-7-(methoxymethoxy)-7-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]hept-1-en-4-yl] (4R)-4-(methoxymethoxy)oct-7-enoate (CID 11650555) is [(4S,7R)-7-(methoxymethoxy)-7-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]hept-1-en-4-yl] (4R)-4-(methoxymethoxy)oct-7-enoate.
What is the SMILES notation for [(4S,7R)-7-(methoxymethoxy)-7-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]hept-1-en-4-yl] (4R)-4-(methoxymethoxy)oct-7-enoate?
The canonical SMILES for [(4S,7R)-7-(methoxymethoxy)-7-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]hept-1-en-4-yl] (4R)-4-(methoxymethoxy)oct-7-enoate is C=CCC[C@H](CCC(=O)O[C@H](CC=C)CC[C@@H](OCOC)[C@H]1CC[C@H]([C@H](CCCCCCCCCCCCCC)OCOC)O1)OCOC.
What is the InChIKey of [(4S,7R)-7-(methoxymethoxy)-7-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]hept-1-en-4-yl] (4R)-4-(methoxymethoxy)oct-7-enoate?
The InChIKey is BXBOEVCRKSACTH-MMGZJGCVSA-N. The full InChI is InChI=1S/C40H74O9/c1-7-10-12-13-14-15-16-17-18-19-20-21-24-36(46-32-43-5)38-28-29-39(49-38)37(47-33-44-6)27-25-35(22-9-3)48-40(41)30-26-34(23-11-8-2)45-31-42-4/h8-9,34-39H,2-3,7,10-33H2,1,4-6H3/t34-,35-,36+,37-,38-,39-/m1/s1.
What are the key properties of [(4S,7R)-7-(methoxymethoxy)-7-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]hept-1-en-4-yl] (4R)-4-(methoxymethoxy)oct-7-enoate?
[(4S,7R)-7-(methoxymethoxy)-7-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]hept-1-en-4-yl] (4R)-4-(methoxymethoxy)oct-7-enoate has a molecular weight of 699.02 g/mol, XLogP of 9.61, 36 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,7R)-7-(methoxymethoxy)-7-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]hept-1-en-4-yl] (4R)-4-(methoxymethoxy)oct-7-enoate is sourced from PubChem (CID 11650555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).