methyl (2E)-2-[(2R,6S)-6-[(2R,3R)-2,3-dihydroxybutyl]-2-hydroxy-2-propan-2-yloxan-4-ylidene]acetate;yttrium

C15H25O6Y- — CID 135018101

IUPACmethyl (2E)-2-[(2R,6S)-6-[(2R,3R)-2,3-dihydroxybutyl]-2-hydroxy-2-propan-2-yloxan-4-ylidene]acetate;yttrium
SMILESCOC(=O)/C=C1\C[C@@H](C[C@@H](O)[C@@H](C)O)O[C@@](O)([C-](C)C)C1.[Y]
InChIInChI=1S/C15H25O6.Y/c1-9(2)15(19)8-11(6-14(18)20-4)5-12(21-15)7-13(17)10(3)16;/h6,10,12-13,16-17,19H,5,7-8H2,1-4H3;/q-1;/b11-6+;/t10-,12+,13-,15-;/m1./s1
InChIKeyQWMQYQKYMDQTIC-LNJODZDMSA-N
MW390.27 g/mol
LogP0.70
Rot. Bonds5

About methyl (2E)-2-[(2R,6S)-6-[(2R,3R)-2,3-dihydroxybutyl]-2-hydroxy-2-propan-2-yloxan-4-ylidene]acetate;yttrium

methyl (2E)-2-[(2R,6S)-6-[(2R,3R)-2,3-dihydroxybutyl]-2-hydroxy-2-propan-2-yloxan-4-ylidene]acetate;yttrium (PubChem CID 135018101) has the molecular formula C15H25O6Y- and a molecular weight of 390.27 g/mol. Its IUPAC name is methyl (2E)-2-[(2R,6S)-6-[(2R,3R)-2,3-dihydroxybutyl]-2-hydroxy-2-propan-2-yloxan-4-ylidene]acetate;yttrium.

Molecular Properties

Compound Namemethyl (2E)-2-[(2R,6S)-6-[(2R,3R)-2,3-dihydroxybutyl]-2-hydroxy-2-propan-2-yloxan-4-ylidene]acetate;yttrium
PubChem CID135018101
Molecular FormulaC15H25O6Y-
Molecular Weight390.27 g/mol
Exact Mass390.07
IUPAC Namemethyl (2E)-2-[(2R,6S)-6-[(2R,3R)-2,3-dihydroxybutyl]-2-hydroxy-2-propan-2-yloxan-4-ylidene]acetate;yttrium
SMILESCOC(=O)/C=C1\C[C@@H](C[C@@H](O)[C@@H](C)O)O[C@@](O)([C-](C)C)C1.[Y]
InChIInChI=1S/C15H25O6.Y/c1-9(2)15(19)8-11(6-14(18)20-4)5-12(21-15)7-13(17)10(3)16;/h6,10,12-13,16-17,19H,5,7-8H2,1-4H3;/q-1;/b11-6+;/t10-,12+,13-,15-;/m1./s1
InChIKeyQWMQYQKYMDQTIC-LNJODZDMSA-N
XLogP0.70
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,3E,6S,7R,10Z,12R,13S,14E,17S)-1,2,13-trihydroxy-7-(4-hydroxy-3-methylpentyl)-2,6,11,12-tetramethyl-19-methylidene-8,21-dioxabicyclo[15.3.1]henicosa-3,10,14-trien-9-one
CID 23656636
Iriomoteolide-1A
CID 16723501
ethyl (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoate
CID 11728420
3-[[(2S,3R,4R)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]methyl]-2H-furan-5-one
CID 44288048
methyl (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate
CID 44563909
ethyl (E,4R)-4-[(2S,3R,4R)-3,4-dihydroxyoxan-2-yl]-4-hydroxy-3-methylbut-2-enoate
CID 44563935
ethyl (E,4R)-4-[(2S,3R,4R,5S)-5-hexyl-3,4-dihydroxyoxan-2-yl]-4-hydroxy-3-methylbut-2-enoate
CID 44563938
(E)-Methyl 4-(beta-D-galactopyranosyl)-but-2-enoate
CID 44586862
Makomotine C
CID 102367925
6,8-Dihydroxy-9-(hydroxymethyl)-4-methyl-1,10-dioxaspiro[4.5]dec-3-en-2-one
CID 163189855
(1S,2R,3E,6S,7R,12R,13S,14E,17S)-1,2,13-trihydroxy-7-(4-hydroxy-3-methylpentyl)-2,6,11,12-tetramethyl-19-methylidene-8,21-dioxabicyclo[15.3.1]henicosa-3,10,14-trien-9-one
CID 163191556
(1S,2R,3E,6S,7R,12R,13S,14E,17S)-1,2,13-trihydroxy-7-[(2S,3S)-3-hydroxy-2-methylbutyl]-2,6,11,12-tetramethyl-19-methylidene-8,21-dioxabicyclo[15.3.1]henicosa-3,10,14-trien-9-one
CID 163191569

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2R,6S)-6-[(2R,3R)-2,3-dihydroxybutyl]-2-hydroxy-2-propan-2-yloxan-4-ylidene]acetate;yttrium?
The IUPAC name of methyl (2E)-2-[(2R,6S)-6-[(2R,3R)-2,3-dihydroxybutyl]-2-hydroxy-2-propan-2-yloxan-4-ylidene]acetate;yttrium (CID 135018101) is methyl (2E)-2-[(2R,6S)-6-[(2R,3R)-2,3-dihydroxybutyl]-2-hydroxy-2-propan-2-yloxan-4-ylidene]acetate;yttrium.
What is the SMILES notation for methyl (2E)-2-[(2R,6S)-6-[(2R,3R)-2,3-dihydroxybutyl]-2-hydroxy-2-propan-2-yloxan-4-ylidene]acetate;yttrium?
The canonical SMILES for methyl (2E)-2-[(2R,6S)-6-[(2R,3R)-2,3-dihydroxybutyl]-2-hydroxy-2-propan-2-yloxan-4-ylidene]acetate;yttrium is COC(=O)/C=C1\C[C@@H](C[C@@H](O)[C@@H](C)O)O[C@@](O)([C-](C)C)C1.[Y].
What is the InChIKey of methyl (2E)-2-[(2R,6S)-6-[(2R,3R)-2,3-dihydroxybutyl]-2-hydroxy-2-propan-2-yloxan-4-ylidene]acetate;yttrium?
The InChIKey is QWMQYQKYMDQTIC-LNJODZDMSA-N. The full InChI is InChI=1S/C15H25O6.Y/c1-9(2)15(19)8-11(6-14(18)20-4)5-12(21-15)7-13(17)10(3)16;/h6,10,12-13,16-17,19H,5,7-8H2,1-4H3;/q-1;/b11-6+;/t10-,12+,13-,15-;/m1./s1.
What are the key properties of methyl (2E)-2-[(2R,6S)-6-[(2R,3R)-2,3-dihydroxybutyl]-2-hydroxy-2-propan-2-yloxan-4-ylidene]acetate;yttrium?
methyl (2E)-2-[(2R,6S)-6-[(2R,3R)-2,3-dihydroxybutyl]-2-hydroxy-2-propan-2-yloxan-4-ylidene]acetate;yttrium has a molecular weight of 390.27 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2R,6S)-6-[(2R,3R)-2,3-dihydroxybutyl]-2-hydroxy-2-propan-2-yloxan-4-ylidene]acetate;yttrium is sourced from PubChem (CID 135018101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).