methyl 2-[(3S,6S)-6-[(2S,5R)-5-[(7E,9E,13E)-hexadeca-7,9,13-trienyl]oxolan-2-yl]dioxan-3-yl]acetate

C27H44O5 — CID 101063471

IUPACmethyl 2-[(3S,6S)-6-[(2S,5R)-5-[(7E,9E,13E)-hexadeca-7,9,13-trienyl]oxolan-2-yl]dioxan-3-yl]acetate
SMILESCC/C=C/CC/C=C/C=C/CCCCCC[C@@H]1CC[C@@H]([C@@H]2CC[C@@H](CC(=O)OC)OO2)O1
InChIInChI=1S/C27H44O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-18-20-25(30-23)26-21-19-24(31-32-26)22-27(28)29-2/h4-5,8-11,23-26H,3,6-7,12-22H2,1-2H3/b5-4+,9-8+,11-10+/t23-,24+,25+,26+/m1/s1
InChIKeyISLARBRFKHLKBK-SRHSAETQSA-N
MW448.64 g/mol
LogP6.78
Rot. Bonds15

About methyl 2-[(3S,6S)-6-[(2S,5R)-5-[(7E,9E,13E)-hexadeca-7,9,13-trienyl]oxolan-2-yl]dioxan-3-yl]acetate

methyl 2-[(3S,6S)-6-[(2S,5R)-5-[(7E,9E,13E)-hexadeca-7,9,13-trienyl]oxolan-2-yl]dioxan-3-yl]acetate (PubChem CID 101063471) has the molecular formula C27H44O5 and a molecular weight of 448.64 g/mol. Its IUPAC name is methyl 2-[(3S,6S)-6-[(2S,5R)-5-[(7E,9E,13E)-hexadeca-7,9,13-trienyl]oxolan-2-yl]dioxan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,6S)-6-[(2S,5R)-5-[(7E,9E,13E)-hexadeca-7,9,13-trienyl]oxolan-2-yl]dioxan-3-yl]acetate
PubChem CID101063471
Molecular FormulaC27H44O5
Molecular Weight448.64 g/mol
Exact Mass448.32
IUPAC Namemethyl 2-[(3S,6S)-6-[(2S,5R)-5-[(7E,9E,13E)-hexadeca-7,9,13-trienyl]oxolan-2-yl]dioxan-3-yl]acetate
SMILESCC/C=C/CC/C=C/C=C/CCCCCC[C@@H]1CC[C@@H]([C@@H]2CC[C@@H](CC(=O)OC)OO2)O1
InChIInChI=1S/C27H44O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-18-20-25(30-23)26-21-19-24(31-32-26)22-27(28)29-2/h4-5,8-11,23-26H,3,6-7,12-22H2,1-2H3/b5-4+,9-8+,11-10+/t23-,24+,25+,26+/m1/s1
InChIKeyISLARBRFKHLKBK-SRHSAETQSA-N
XLogP6.78
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.64
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(3S,6S)-6-[(2S,5R)-5-[(7E,9E,13E)-hexadeca-7,9,13-trienyl]oxolan-2-yl]dioxan-3-yl]acetate with MolForge

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Related Compounds

2-[6-(5-tetradeca-7,9,13-trienyloxolan-2-yl)dioxan-3-yl]propanoic acid
CID 57372849
methyl (Z)-octadec-15-enoate
CID 12963319
methyl 11-[(2S,5S)-5-propyloxolan-2-yl]undecanoate
CID 71389588
methyl 8-(5-formyloxolan-2-yl)octanoate
CID 54550798
methyl (Z)-16-(3-ethyloxiran-2-yl)hexadec-8-enoate
CID 87560636
methyl 9-[(2R,3R)-3-[(1E,5Z)-octa-1,5-dienyl]oxiran-2-yl]nonanoate
CID 11976915
hexadeca-2,4,13-trienoic acid
CID 173094615
methyl (13Z,16E,19E)-docosa-13,16,19-trienoate
CID 53249236
methyl (10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoate
CID 10472831
methyl 2-[(2S,5R)-5-[(Z,1S)-10-(dimethylamino)-1-hydroxydec-4-enyl]oxolan-2-yl]acetate
CID 10860788
methyl (8Z,12Z,15Z)-14,14-dideuteriooctadeca-8,12,15-trienoate
CID 87293590
methane;methyl 16-(3-ethyloxiran-2-yl)hexadeca-5,11-diynoate;methyl (Z)-icos-17-en-5,11-diynoate
CID 158013604

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,6S)-6-[(2S,5R)-5-[(7E,9E,13E)-hexadeca-7,9,13-trienyl]oxolan-2-yl]dioxan-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,6S)-6-[(2S,5R)-5-[(7E,9E,13E)-hexadeca-7,9,13-trienyl]oxolan-2-yl]dioxan-3-yl]acetate (CID 101063471) is methyl 2-[(3S,6S)-6-[(2S,5R)-5-[(7E,9E,13E)-hexadeca-7,9,13-trienyl]oxolan-2-yl]dioxan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,6S)-6-[(2S,5R)-5-[(7E,9E,13E)-hexadeca-7,9,13-trienyl]oxolan-2-yl]dioxan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,6S)-6-[(2S,5R)-5-[(7E,9E,13E)-hexadeca-7,9,13-trienyl]oxolan-2-yl]dioxan-3-yl]acetate is CC/C=C/CC/C=C/C=C/CCCCCC[C@@H]1CC[C@@H]([C@@H]2CC[C@@H](CC(=O)OC)OO2)O1.
What is the InChIKey of methyl 2-[(3S,6S)-6-[(2S,5R)-5-[(7E,9E,13E)-hexadeca-7,9,13-trienyl]oxolan-2-yl]dioxan-3-yl]acetate?
The InChIKey is ISLARBRFKHLKBK-SRHSAETQSA-N. The full InChI is InChI=1S/C27H44O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-18-20-25(30-23)26-21-19-24(31-32-26)22-27(28)29-2/h4-5,8-11,23-26H,3,6-7,12-22H2,1-2H3/b5-4+,9-8+,11-10+/t23-,24+,25+,26+/m1/s1.
What are the key properties of methyl 2-[(3S,6S)-6-[(2S,5R)-5-[(7E,9E,13E)-hexadeca-7,9,13-trienyl]oxolan-2-yl]dioxan-3-yl]acetate?
methyl 2-[(3S,6S)-6-[(2S,5R)-5-[(7E,9E,13E)-hexadeca-7,9,13-trienyl]oxolan-2-yl]dioxan-3-yl]acetate has a molecular weight of 448.64 g/mol, XLogP of 6.78, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,6S)-6-[(2S,5R)-5-[(7E,9E,13E)-hexadeca-7,9,13-trienyl]oxolan-2-yl]dioxan-3-yl]acetate is sourced from PubChem (CID 101063471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).