[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl undec-10-enoate

C18H32O7 — CID 11726043

IUPAC[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OC[C@H]1O[C@H](OC)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H32O7/c1-3-4-5-6-7-8-9-10-11-14(19)24-12-13-15(20)16(21)17(22)18(23-2)25-13/h3,13,15-18,20-22H,1,4-12H2,2H3/t13-,15-,16+,17+,18+/m1/s1
InChIKeyNFGYZIQVOIYGNK-MWIANEHASA-N
MW360.45 g/mol
LogP1.29
Rot. Bonds12

About [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl undec-10-enoate

[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl undec-10-enoate (PubChem CID 11726043) has the molecular formula C18H32O7 and a molecular weight of 360.45 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl undec-10-enoate.

Molecular Properties

Compound Name[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl undec-10-enoate
PubChem CID11726043
Molecular FormulaC18H32O7
Molecular Weight360.45 g/mol
Exact Mass360.21
IUPAC Name[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OC[C@H]1O[C@H](OC)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H32O7/c1-3-4-5-6-7-8-9-10-11-14(19)24-12-13-15(20)16(21)17(22)18(23-2)25-13/h3,13,15-18,20-22H,1,4-12H2,2H3/t13-,15-,16+,17+,18+/m1/s1
InChIKeyNFGYZIQVOIYGNK-MWIANEHASA-N
XLogP1.29
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl undec-10-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-O-ethenyl 1-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] hexanedioate
CID 102185269
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl octadecanoate
CID 11070574
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl heptanoate
CID 101017010
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl decanoate
CID 10860995
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[(Z)-hexadec-8-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-hexadec-8-enoate
CID 102447303
[(3S,4S,6R)-6-[(2R,3R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 10-aminodecanoate
CID 140851051
[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methoxy-5-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate
CID 73415942
[(2R,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate
CID 18650128
[(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate
CID 18650121
[(2R,3S,4S,5R)-5-decanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl decanoate
CID 18650864
[(2R,3R,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl hexadecanoate
CID 177385970
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate
CID 53484087

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl undec-10-enoate?
The IUPAC name of [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl undec-10-enoate (CID 11726043) is [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl undec-10-enoate.
What is the SMILES notation for [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl undec-10-enoate?
The canonical SMILES for [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl undec-10-enoate is C=CCCCCCCCCC(=O)OC[C@H]1O[C@H](OC)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl undec-10-enoate?
The InChIKey is NFGYZIQVOIYGNK-MWIANEHASA-N. The full InChI is InChI=1S/C18H32O7/c1-3-4-5-6-7-8-9-10-11-14(19)24-12-13-15(20)16(21)17(22)18(23-2)25-13/h3,13,15-18,20-22H,1,4-12H2,2H3/t13-,15-,16+,17+,18+/m1/s1.
What are the key properties of [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl undec-10-enoate?
[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl undec-10-enoate has a molecular weight of 360.45 g/mol, XLogP of 1.29, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl undec-10-enoate is sourced from PubChem (CID 11726043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).