methyl (Z)-7-[(5R,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,2-dimethyl-1,3-dioxepan-5-yl]hept-5-enoate

C23H40O5 — CID 134937173

IUPACmethyl (Z)-7-[(5R,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,2-dimethyl-1,3-dioxepan-5-yl]hept-5-enoate
SMILESCCCCC[C@H](O)/C=C/[C@H]1COC(C)(C)OC[C@@H]1C/C=C\CCCC(=O)OC
InChIInChI=1S/C23H40O5/c1-5-6-9-13-21(24)16-15-20-18-28-23(2,3)27-17-19(20)12-10-7-8-11-14-22(25)26-4/h7,10,15-16,19-21,24H,5-6,8-9,11-14,17-18H2,1-4H3/b10-7-,16-15+/t19-,20-,21-/m0/s1
InChIKeyFFIAKHYLZFJUBL-UCSVTJHESA-N
MW396.57 g/mol
LogP4.79
Rot. Bonds12

About methyl (Z)-7-[(5R,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,2-dimethyl-1,3-dioxepan-5-yl]hept-5-enoate

methyl (Z)-7-[(5R,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,2-dimethyl-1,3-dioxepan-5-yl]hept-5-enoate (PubChem CID 134937173) has the molecular formula C23H40O5 and a molecular weight of 396.57 g/mol. Its IUPAC name is methyl (Z)-7-[(5R,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,2-dimethyl-1,3-dioxepan-5-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(5R,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,2-dimethyl-1,3-dioxepan-5-yl]hept-5-enoate
PubChem CID134937173
Molecular FormulaC23H40O5
Molecular Weight396.57 g/mol
Exact Mass396.29
IUPAC Namemethyl (Z)-7-[(5R,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,2-dimethyl-1,3-dioxepan-5-yl]hept-5-enoate
SMILESCCCCC[C@H](O)/C=C/[C@H]1COC(C)(C)OC[C@@H]1C/C=C\CCCC(=O)OC
InChIInChI=1S/C23H40O5/c1-5-6-9-13-21(24)16-15-20-18-28-23(2,3)27-17-19(20)12-10-7-8-11-14-22(25)26-4/h7,10,15-16,19-21,24H,5-6,8-9,11-14,17-18H2,1-4H3/b10-7-,16-15+/t19-,20-,21-/m0/s1
InChIKeyFFIAKHYLZFJUBL-UCSVTJHESA-N
XLogP4.79
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (Z)-7-[(5R,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,2-dimethyl-1,3-dioxepan-5-yl]hept-5-enoate with MolForge

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Related Compounds

(Z)-7-[(1R,5S,6R,7R)-7-((E)-3-Hydroxy-oct-1-enyl)-3-oxo-2,4-dioxa-bicyclo[3.2.1]oct-6-yl]-hept-5-enoic acid
CID 44306573
methyl (E,8R,9R,12R)-12-hydroxy-8,9-bis(hydroxymethyl)heptadec-10-enoate
CID 90673604
methyl (E,8R,9R,12S)-12-hydroxy-8,9-bis(hydroxymethyl)heptadec-10-enoate
CID 90673605
methyl (5Z,8R,9R,10E,12S)-12-hydroxy-8,9-bis(hydroxymethyl)heptadeca-5,10-dienoate
CID 134878905
methyl (Z)-7-[(5R,6R)-6-[(E,3S)-3-acetyloxyoct-1-enyl]-2,2-dimethyl-1,3-dioxepan-5-yl]hept-5-enoate
CID 134878952
methyl (5Z,8R,9R,10E,12S)-12-acetyloxy-8,9-bis(hydroxymethyl)heptadeca-5,10-dienoate
CID 134937712
7-[(3R,4S)-4-(3-hydroxyoct-1-enyl)oxolan-3-yl]hept-5-enoic acid
CID 53722628
7-[(3R,4S)-4-(3-hydroxy-4,4-dimethyloct-1-enyl)oxolan-3-yl]hept-5-enoic acid
CID 53777663
methyl 7-[(4R,5R)-4-hydroxy-5-(3-hydroxyoct-1-enyl)cyclopenten-1-yl]-2-methylhept-5-enoate
CID 54495912
7-[(3R,4R)-4-(3-hydroxyoct-1-enyl)oxolan-3-yl]hept-5-enoic acid
CID 56619708
(Z)-7-[(1R,4S,5R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,7-dioxabicyclo[3.2.1]octan-4-yl]hept-5-enoic acid
CID 58607230
(Z)-7-[(1R,4S)-3-[(E)-3-hydroxyoct-1-enyl]-2,7-dioxabicyclo[3.2.1]octan-4-yl]hept-5-enoic acid
CID 59072922

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(5R,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,2-dimethyl-1,3-dioxepan-5-yl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(5R,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,2-dimethyl-1,3-dioxepan-5-yl]hept-5-enoate (CID 134937173) is methyl (Z)-7-[(5R,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,2-dimethyl-1,3-dioxepan-5-yl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(5R,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,2-dimethyl-1,3-dioxepan-5-yl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(5R,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,2-dimethyl-1,3-dioxepan-5-yl]hept-5-enoate is CCCCC[C@H](O)/C=C/[C@H]1COC(C)(C)OC[C@@H]1C/C=C\CCCC(=O)OC.
What is the InChIKey of methyl (Z)-7-[(5R,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,2-dimethyl-1,3-dioxepan-5-yl]hept-5-enoate?
The InChIKey is FFIAKHYLZFJUBL-UCSVTJHESA-N. The full InChI is InChI=1S/C23H40O5/c1-5-6-9-13-21(24)16-15-20-18-28-23(2,3)27-17-19(20)12-10-7-8-11-14-22(25)26-4/h7,10,15-16,19-21,24H,5-6,8-9,11-14,17-18H2,1-4H3/b10-7-,16-15+/t19-,20-,21-/m0/s1.
What are the key properties of methyl (Z)-7-[(5R,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,2-dimethyl-1,3-dioxepan-5-yl]hept-5-enoate?
methyl (Z)-7-[(5R,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,2-dimethyl-1,3-dioxepan-5-yl]hept-5-enoate has a molecular weight of 396.57 g/mol, XLogP of 4.79, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(5R,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,2-dimethyl-1,3-dioxepan-5-yl]hept-5-enoate is sourced from PubChem (CID 134937173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).