methyl (Z)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-8-en-4,6-diynoate

C17H22O8 — CID 131752941

IUPACmethyl (Z)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-8-en-4,6-diynoate
SMILESCOC(=O)CCC#CC#C/C=C\COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C17H22O8/c1-23-13(19)9-7-5-3-2-4-6-8-10-24-17-16(22)15(21)14(20)12(11-18)25-17/h6,8,12,14-18,20-22H,7,9-11H2,1H3/b8-6-
InChIKeyKMCLOJYUKASTFN-VURMDHGXSA-N
MW354.36 g/mol
LogP-1.68
Rot. Bonds6

About methyl (Z)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-8-en-4,6-diynoate

methyl (Z)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-8-en-4,6-diynoate (PubChem CID 131752941) has the molecular formula C17H22O8 and a molecular weight of 354.36 g/mol. Its IUPAC name is methyl (Z)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-8-en-4,6-diynoate.

Molecular Properties

Compound Namemethyl (Z)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-8-en-4,6-diynoate
PubChem CID131752941
Molecular FormulaC17H22O8
Molecular Weight354.36 g/mol
Exact Mass354.13
IUPAC Namemethyl (Z)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-8-en-4,6-diynoate
SMILESCOC(=O)CCC#CC#C/C=C\COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C17H22O8/c1-23-13(19)9-7-5-3-2-4-6-8-10-24-17-16(22)15(21)14(20)12(11-18)25-17/h6,8,12,14-18,20-22H,7,9-11H2,1H3/b8-6-
InChIKeyKMCLOJYUKASTFN-VURMDHGXSA-N
XLogP-1.68
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 5-1.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (Z)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-8-en-4,6-diynoate with MolForge

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Related Compounds

(Z)-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-8-en-4,6-diynoic acid
CID 171119597
methyl 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
CID 77464672
(2S,3S,4R,5R,6S)-2-[(Z)-dec-8-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163004498
(2R,4S,5S)-2-[(Z)-but-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 140652154
(2R,3R,4S,5S,6R)-2-[(2Z,8Z,12R)-12,14-dihydroxytetradeca-2,8-dien-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56965152
methyl 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate
CID 68574983
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-[(R)-methylsulfinyl]prop-2-enoxy]oxane-3,4,5-triol
CID 154497810
2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetaldehyde
CID 102054484
(3S)-3-methyl-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-one
CID 149308529
methyl 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoate
CID 21020189
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol;methyl tetradecanoate
CID 67762659
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4,5-triol
CID 23250805

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-8-en-4,6-diynoate?
The IUPAC name of methyl (Z)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-8-en-4,6-diynoate (CID 131752941) is methyl (Z)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-8-en-4,6-diynoate.
What is the SMILES notation for methyl (Z)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-8-en-4,6-diynoate?
The canonical SMILES for methyl (Z)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-8-en-4,6-diynoate is COC(=O)CCC#CC#C/C=C\COC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of methyl (Z)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-8-en-4,6-diynoate?
The InChIKey is KMCLOJYUKASTFN-VURMDHGXSA-N. The full InChI is InChI=1S/C17H22O8/c1-23-13(19)9-7-5-3-2-4-6-8-10-24-17-16(22)15(21)14(20)12(11-18)25-17/h6,8,12,14-18,20-22H,7,9-11H2,1H3/b8-6-.
What are the key properties of methyl (Z)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-8-en-4,6-diynoate?
methyl (Z)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-8-en-4,6-diynoate has a molecular weight of 354.36 g/mol, XLogP of -1.68, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-8-en-4,6-diynoate is sourced from PubChem (CID 131752941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).