methyl (2Z,4E,7S,8E,10Z)-12-[(4S,6R)-6-[(1E,3E,8R)-8-hydroxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-(2-methoxypropan-2-yloxy)dodeca-2,4,8,10-tetraenoate

C32H50O7 — CID 11398690

IUPACmethyl (2Z,4E,7S,8E,10Z)-12-[(4S,6R)-6-[(1E,3E,8R)-8-hydroxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-(2-methoxypropan-2-yloxy)dodeca-2,4,8,10-tetraenoate
SMILESCOC(=O)/C=C\C=C\C[C@@H](/C=C/C=C\C[C@H]1C[C@H](/C=C/C=C/CCC[C@@H](C)O)OC(C)(C)O1)OC(C)(C)OC
InChIInChI=1S/C32H50O7/c1-26(33)19-13-9-8-10-14-22-28-25-29(39-32(4,5)38-28)23-17-11-15-20-27(37-31(2,3)36-7)21-16-12-18-24-30(34)35-6/h8,10-12,14-18,20,22,24,26-29,33H,9,13,19,21,23,25H2,1-7H3/b10-8+,16-12+,17-11-,20-15+,22-14+,24-18-/t26-,27-,28+,29+/m1/s1
InChIKeyXDWRZFXSOQULSX-IWQVXJODSA-N
MW546.75 g/mol
LogP6.51
Rot. Bonds17

About methyl (2Z,4E,7S,8E,10Z)-12-[(4S,6R)-6-[(1E,3E,8R)-8-hydroxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-(2-methoxypropan-2-yloxy)dodeca-2,4,8,10-tetraenoate

methyl (2Z,4E,7S,8E,10Z)-12-[(4S,6R)-6-[(1E,3E,8R)-8-hydroxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-(2-methoxypropan-2-yloxy)dodeca-2,4,8,10-tetraenoate (PubChem CID 11398690) has the molecular formula C32H50O7 and a molecular weight of 546.75 g/mol. Its IUPAC name is methyl (2Z,4E,7S,8E,10Z)-12-[(4S,6R)-6-[(1E,3E,8R)-8-hydroxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-(2-methoxypropan-2-yloxy)dodeca-2,4,8,10-tetraenoate.

Molecular Properties

Compound Namemethyl (2Z,4E,7S,8E,10Z)-12-[(4S,6R)-6-[(1E,3E,8R)-8-hydroxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-(2-methoxypropan-2-yloxy)dodeca-2,4,8,10-tetraenoate
PubChem CID11398690
Molecular FormulaC32H50O7
Molecular Weight546.75 g/mol
Exact Mass546.36
IUPAC Namemethyl (2Z,4E,7S,8E,10Z)-12-[(4S,6R)-6-[(1E,3E,8R)-8-hydroxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-(2-methoxypropan-2-yloxy)dodeca-2,4,8,10-tetraenoate
SMILESCOC(=O)/C=C\C=C\C[C@@H](/C=C/C=C\C[C@H]1C[C@H](/C=C/C=C/CCC[C@@H](C)O)OC(C)(C)O1)OC(C)(C)OC
InChIInChI=1S/C32H50O7/c1-26(33)19-13-9-8-10-14-22-28-25-29(39-32(4,5)38-28)23-17-11-15-20-27(37-31(2,3)36-7)21-16-12-18-24-30(34)35-6/h8,10-12,14-18,20,22,24,26-29,33H,9,13,19,21,23,25H2,1-7H3/b10-8+,16-12+,17-11-,20-15+,22-14+,24-18-/t26-,27-,28+,29+/m1/s1
InChIKeyXDWRZFXSOQULSX-IWQVXJODSA-N
XLogP6.51
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.75
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2Z,4E,7S,8E,10Z)-12-[(4S,6R)-6-[(1E,3E,8R)-8-hydroxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-(2-methoxypropan-2-yloxy)dodeca-2,4,8,10-tetraenoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4E,7S,8E,10Z)-12-[(4S,6R)-6-[(1E,3E,8R)-8-hydroxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-(2-methoxypropan-2-yloxy)dodeca-2,4,8,10-tetraenoate?
The IUPAC name of methyl (2Z,4E,7S,8E,10Z)-12-[(4S,6R)-6-[(1E,3E,8R)-8-hydroxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-(2-methoxypropan-2-yloxy)dodeca-2,4,8,10-tetraenoate (CID 11398690) is methyl (2Z,4E,7S,8E,10Z)-12-[(4S,6R)-6-[(1E,3E,8R)-8-hydroxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-(2-methoxypropan-2-yloxy)dodeca-2,4,8,10-tetraenoate.
What is the SMILES notation for methyl (2Z,4E,7S,8E,10Z)-12-[(4S,6R)-6-[(1E,3E,8R)-8-hydroxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-(2-methoxypropan-2-yloxy)dodeca-2,4,8,10-tetraenoate?
The canonical SMILES for methyl (2Z,4E,7S,8E,10Z)-12-[(4S,6R)-6-[(1E,3E,8R)-8-hydroxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-(2-methoxypropan-2-yloxy)dodeca-2,4,8,10-tetraenoate is COC(=O)/C=C\C=C\C[C@@H](/C=C/C=C\C[C@H]1C[C@H](/C=C/C=C/CCC[C@@H](C)O)OC(C)(C)O1)OC(C)(C)OC.
What is the InChIKey of methyl (2Z,4E,7S,8E,10Z)-12-[(4S,6R)-6-[(1E,3E,8R)-8-hydroxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-(2-methoxypropan-2-yloxy)dodeca-2,4,8,10-tetraenoate?
The InChIKey is XDWRZFXSOQULSX-IWQVXJODSA-N. The full InChI is InChI=1S/C32H50O7/c1-26(33)19-13-9-8-10-14-22-28-25-29(39-32(4,5)38-28)23-17-11-15-20-27(37-31(2,3)36-7)21-16-12-18-24-30(34)35-6/h8,10-12,14-18,20,22,24,26-29,33H,9,13,19,21,23,25H2,1-7H3/b10-8+,16-12+,17-11-,20-15+,22-14+,24-18-/t26-,27-,28+,29+/m1/s1.
What are the key properties of methyl (2Z,4E,7S,8E,10Z)-12-[(4S,6R)-6-[(1E,3E,8R)-8-hydroxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-(2-methoxypropan-2-yloxy)dodeca-2,4,8,10-tetraenoate?
methyl (2Z,4E,7S,8E,10Z)-12-[(4S,6R)-6-[(1E,3E,8R)-8-hydroxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-(2-methoxypropan-2-yloxy)dodeca-2,4,8,10-tetraenoate has a molecular weight of 546.75 g/mol, XLogP of 6.51, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4E,7S,8E,10Z)-12-[(4S,6R)-6-[(1E,3E,8R)-8-hydroxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-(2-methoxypropan-2-yloxy)dodeca-2,4,8,10-tetraenoate is sourced from PubChem (CID 11398690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).