methyl (5Z,8R,9R,10E,12S)-12-acetyloxy-8,9-bis(hydroxymethyl)heptadeca-5,10-dienoate

C22H38O6 — CID 134937712

IUPACmethyl (5Z,8R,9R,10E,12S)-12-acetyloxy-8,9-bis(hydroxymethyl)heptadeca-5,10-dienoate
SMILESCCCCC[C@@H](/C=C/[C@@H](CO)C(CO)C/C=C\CCCC(=O)OC)OC(C)=O
InChIInChI=1S/C22H38O6/c1-4-5-8-12-21(28-18(2)25)15-14-20(17-24)19(16-23)11-9-6-7-10-13-22(26)27-3/h6,9,14-15,19-21,23-24H,4-5,7-8,10-13,16-17H2,1-3H3/b9-6-,15-14+/t19?,20-,21-/m0/s1
InChIKeyDPKOAAHKQRDSFR-MYZOCYDESA-N
MW398.54 g/mol
LogP3.56
Rot. Bonds16

About methyl (5Z,8R,9R,10E,12S)-12-acetyloxy-8,9-bis(hydroxymethyl)heptadeca-5,10-dienoate

methyl (5Z,8R,9R,10E,12S)-12-acetyloxy-8,9-bis(hydroxymethyl)heptadeca-5,10-dienoate (PubChem CID 134937712) has the molecular formula C22H38O6 and a molecular weight of 398.54 g/mol. Its IUPAC name is methyl (5Z,8R,9R,10E,12S)-12-acetyloxy-8,9-bis(hydroxymethyl)heptadeca-5,10-dienoate.

Molecular Properties

Compound Namemethyl (5Z,8R,9R,10E,12S)-12-acetyloxy-8,9-bis(hydroxymethyl)heptadeca-5,10-dienoate
PubChem CID134937712
Molecular FormulaC22H38O6
Molecular Weight398.54 g/mol
Exact Mass398.27
IUPAC Namemethyl (5Z,8R,9R,10E,12S)-12-acetyloxy-8,9-bis(hydroxymethyl)heptadeca-5,10-dienoate
SMILESCCCCC[C@@H](/C=C/[C@@H](CO)C(CO)C/C=C\CCCC(=O)OC)OC(C)=O
InChIInChI=1S/C22H38O6/c1-4-5-8-12-21(28-18(2)25)15-14-20(17-24)19(16-23)11-9-6-7-10-13-22(26)27-3/h6,9,14-15,19-21,23-24H,4-5,7-8,10-13,16-17H2,1-3H3/b9-6-,15-14+/t19?,20-,21-/m0/s1
InChIKeyDPKOAAHKQRDSFR-MYZOCYDESA-N
XLogP3.56
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (5Z,8R,9R,10E,12S)-12-acetyloxy-8,9-bis(hydroxymethyl)heptadeca-5,10-dienoate with MolForge

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Related Compounds

15H-11,12-Eeta
CID 11954042
PGF2alpha-1,15-lactone
CID 5283073
CID 44825951
CID 44825951
Methyl (5Z,13E,15S)-9alpha,15-bis(acetyloxy)-11alpha-hydroxyprosta-5,13-dien-1-oate
CID 101815805
methyl (Z)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate
CID 102584765
methyl (E)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-hydroxycyclopentyl]hept-6-enoate
CID 118713853
methyl (Z)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3,6-diacetyloxyoct-1-enyl]-5-hydroxycyclopentyl]hept-5-enoate
CID 118713841
Sarcophytonolide F
CID 11652644
[(2E,6Z,11S,12R)-7-(acetyloxymethyl)-12-hydroxy-3,11,15-trimethylhexadeca-2,6,14-trienyl] acetate
CID 16681371
Sarcophytonolide G
CID 11551473
Sarcophytonolide H
CID 44583835
[(1R,2E,4S,10Z,13R,14S,16R)-14-hydroxy-6-oxo-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate
CID 14806452

Frequently Asked Questions

What is the IUPAC name of methyl (5Z,8R,9R,10E,12S)-12-acetyloxy-8,9-bis(hydroxymethyl)heptadeca-5,10-dienoate?
The IUPAC name of methyl (5Z,8R,9R,10E,12S)-12-acetyloxy-8,9-bis(hydroxymethyl)heptadeca-5,10-dienoate (CID 134937712) is methyl (5Z,8R,9R,10E,12S)-12-acetyloxy-8,9-bis(hydroxymethyl)heptadeca-5,10-dienoate.
What is the SMILES notation for methyl (5Z,8R,9R,10E,12S)-12-acetyloxy-8,9-bis(hydroxymethyl)heptadeca-5,10-dienoate?
The canonical SMILES for methyl (5Z,8R,9R,10E,12S)-12-acetyloxy-8,9-bis(hydroxymethyl)heptadeca-5,10-dienoate is CCCCC[C@@H](/C=C/[C@@H](CO)C(CO)C/C=C\CCCC(=O)OC)OC(C)=O.
What is the InChIKey of methyl (5Z,8R,9R,10E,12S)-12-acetyloxy-8,9-bis(hydroxymethyl)heptadeca-5,10-dienoate?
The InChIKey is DPKOAAHKQRDSFR-MYZOCYDESA-N. The full InChI is InChI=1S/C22H38O6/c1-4-5-8-12-21(28-18(2)25)15-14-20(17-24)19(16-23)11-9-6-7-10-13-22(26)27-3/h6,9,14-15,19-21,23-24H,4-5,7-8,10-13,16-17H2,1-3H3/b9-6-,15-14+/t19?,20-,21-/m0/s1.
What are the key properties of methyl (5Z,8R,9R,10E,12S)-12-acetyloxy-8,9-bis(hydroxymethyl)heptadeca-5,10-dienoate?
methyl (5Z,8R,9R,10E,12S)-12-acetyloxy-8,9-bis(hydroxymethyl)heptadeca-5,10-dienoate has a molecular weight of 398.54 g/mol, XLogP of 3.56, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z,8R,9R,10E,12S)-12-acetyloxy-8,9-bis(hydroxymethyl)heptadeca-5,10-dienoate is sourced from PubChem (CID 134937712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).