methyl 2-[(2R,6S)-6-[(2S,4S,6R,7S)-2,4,6-trihydroxy-7-methylnon-8-enyl]oxan-2-yl]acetate

C18H32O6 — CID 134846020

IUPACmethyl 2-[(2R,6S)-6-[(2S,4S,6R,7S)-2,4,6-trihydroxy-7-methylnon-8-enyl]oxan-2-yl]acetate
SMILESC=C[C@H](C)[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H]1CCC[C@H](CC(=O)OC)O1
InChIInChI=1S/C18H32O6/c1-4-12(2)17(21)10-14(20)8-13(19)9-15-6-5-7-16(24-15)11-18(22)23-3/h4,12-17,19-21H,1,5-11H2,2-3H3/t12-,13-,14-,15-,16+,17+/m0/s1
InChIKeyNKOQYAOZUGTOFL-NQLMQOPMSA-N
MW344.45 g/mol
LogP1.56
Rot. Bonds10

About methyl 2-[(2R,6S)-6-[(2S,4S,6R,7S)-2,4,6-trihydroxy-7-methylnon-8-enyl]oxan-2-yl]acetate

methyl 2-[(2R,6S)-6-[(2S,4S,6R,7S)-2,4,6-trihydroxy-7-methylnon-8-enyl]oxan-2-yl]acetate (PubChem CID 134846020) has the molecular formula C18H32O6 and a molecular weight of 344.45 g/mol. Its IUPAC name is methyl 2-[(2R,6S)-6-[(2S,4S,6R,7S)-2,4,6-trihydroxy-7-methylnon-8-enyl]oxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,6S)-6-[(2S,4S,6R,7S)-2,4,6-trihydroxy-7-methylnon-8-enyl]oxan-2-yl]acetate
PubChem CID134846020
Molecular FormulaC18H32O6
Molecular Weight344.45 g/mol
Exact Mass344.22
IUPAC Namemethyl 2-[(2R,6S)-6-[(2S,4S,6R,7S)-2,4,6-trihydroxy-7-methylnon-8-enyl]oxan-2-yl]acetate
SMILESC=C[C@H](C)[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H]1CCC[C@H](CC(=O)OC)O1
InChIInChI=1S/C18H32O6/c1-4-12(2)17(21)10-14(20)8-13(19)9-15-6-5-7-16(24-15)11-18(22)23-3/h4,12-17,19-21H,1,5-11H2,2-3H3/t12-,13-,14-,15-,16+,17+/m0/s1
InChIKeyNKOQYAOZUGTOFL-NQLMQOPMSA-N
XLogP1.56
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(2R,6S)-6-[(2S,4S,6R,7S)-2,4,6-trihydroxy-7-methylnon-8-enyl]oxan-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

Zincophorin
CID 11757702
Griseochelin
CID 6438636
Griseochelin calcium salt
CID 5478004
2-[5-Methyl-6-(3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl)oxan-2-yl]propanoic acid
CID 125703
2-[5-Methyl-6-(3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl)oxan-2-yl]propanoic acid
CID 3083021
Sekothrixide
CID 6439419
CP 78545
CID 119081396
(21E)-3-hydroxy-35-[(icosan-2-yl)oxy]-35-oxo-2-pentacosylpentatriacont-21-enoic acid
CID 124202359
24-Dehydrozincophorin
CID 134692104
(2R)-2-[(2S,5R,6S)-5-methyl-6-[(2R,3R,4S,5R,6S,7R,10E,12R,13S,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl]oxan-2-yl]propanoic acid
CID 162907739
Griseochelin methyl ester
CID 5478065
(5R,6R)-5-ethyl-6-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]oxan-2-one
CID 101054774

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,6S)-6-[(2S,4S,6R,7S)-2,4,6-trihydroxy-7-methylnon-8-enyl]oxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,6S)-6-[(2S,4S,6R,7S)-2,4,6-trihydroxy-7-methylnon-8-enyl]oxan-2-yl]acetate (CID 134846020) is methyl 2-[(2R,6S)-6-[(2S,4S,6R,7S)-2,4,6-trihydroxy-7-methylnon-8-enyl]oxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,6S)-6-[(2S,4S,6R,7S)-2,4,6-trihydroxy-7-methylnon-8-enyl]oxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,6S)-6-[(2S,4S,6R,7S)-2,4,6-trihydroxy-7-methylnon-8-enyl]oxan-2-yl]acetate is C=C[C@H](C)[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H]1CCC[C@H](CC(=O)OC)O1.
What is the InChIKey of methyl 2-[(2R,6S)-6-[(2S,4S,6R,7S)-2,4,6-trihydroxy-7-methylnon-8-enyl]oxan-2-yl]acetate?
The InChIKey is NKOQYAOZUGTOFL-NQLMQOPMSA-N. The full InChI is InChI=1S/C18H32O6/c1-4-12(2)17(21)10-14(20)8-13(19)9-15-6-5-7-16(24-15)11-18(22)23-3/h4,12-17,19-21H,1,5-11H2,2-3H3/t12-,13-,14-,15-,16+,17+/m0/s1.
What are the key properties of methyl 2-[(2R,6S)-6-[(2S,4S,6R,7S)-2,4,6-trihydroxy-7-methylnon-8-enyl]oxan-2-yl]acetate?
methyl 2-[(2R,6S)-6-[(2S,4S,6R,7S)-2,4,6-trihydroxy-7-methylnon-8-enyl]oxan-2-yl]acetate has a molecular weight of 344.45 g/mol, XLogP of 1.56, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,6S)-6-[(2S,4S,6R,7S)-2,4,6-trihydroxy-7-methylnon-8-enyl]oxan-2-yl]acetate is sourced from PubChem (CID 134846020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).