[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (3R)-3,4-dihydroxy-2-methylidenebutanoate

C12H20O9 — CID 45104145

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (3R)-3,4-dihydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OC[C@H]1O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO
InChIInChI=1S/C12H20O9/c1-5(6(14)3-13)11(18)20-4-7-8(15)9(16)10(17)12(19-2)21-7/h6-10,12-17H,1,3-4H2,2H3/t6-,7+,8+,9-,10+,12-/m0/s1
InChIKeyDLQSNOKYUUMSHR-BZKDFATFSA-N
MW308.28 g/mol
LogP-3.11
Rot. Bonds6

About [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (3R)-3,4-dihydroxy-2-methylidenebutanoate

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (3R)-3,4-dihydroxy-2-methylidenebutanoate (PubChem CID 45104145) has the molecular formula C12H20O9 and a molecular weight of 308.28 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (3R)-3,4-dihydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (3R)-3,4-dihydroxy-2-methylidenebutanoate
PubChem CID45104145
Molecular FormulaC12H20O9
Molecular Weight308.28 g/mol
Exact Mass308.11
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (3R)-3,4-dihydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OC[C@H]1O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO
InChIInChI=1S/C12H20O9/c1-5(6(14)3-13)11(18)20-4-7-8(15)9(16)10(17)12(19-2)21-7/h6-10,12-17H,1,3-4H2,2H3/t6-,7+,8+,9-,10+,12-/m0/s1
InChIKeyDLQSNOKYUUMSHR-BZKDFATFSA-N
XLogP-3.11
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 5-3.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(3S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (3R)-3,4-dihydroxy-2-methylidenebutanoate
CID 56940682
[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate
CID 56936273
[(3S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 70987499
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 54180904
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-aminoprop-2-enoate
CID 134458528
(2R)-2-methoxy-6-(methoxymethyl)oxane-3,4,5-triol
CID 58069229
[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S)-2-acetamidopropanoate
CID 101135670
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S)-2-acetamidopropanoate
CID 101135667
[(3R,4S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate
CID 58422930
(2R,3R,4S,5S,6S)-2-methoxy-6-(phosphorosomethyl)oxane-3,4,5-triol
CID 58178598
3,4-dihydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanoic acid
CID 101030818
[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate
CID 160564439

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (3R)-3,4-dihydroxy-2-methylidenebutanoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (3R)-3,4-dihydroxy-2-methylidenebutanoate (CID 45104145) is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (3R)-3,4-dihydroxy-2-methylidenebutanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (3R)-3,4-dihydroxy-2-methylidenebutanoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (3R)-3,4-dihydroxy-2-methylidenebutanoate is C=C(C(=O)OC[C@H]1O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (3R)-3,4-dihydroxy-2-methylidenebutanoate?
The InChIKey is DLQSNOKYUUMSHR-BZKDFATFSA-N. The full InChI is InChI=1S/C12H20O9/c1-5(6(14)3-13)11(18)20-4-7-8(15)9(16)10(17)12(19-2)21-7/h6-10,12-17H,1,3-4H2,2H3/t6-,7+,8+,9-,10+,12-/m0/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (3R)-3,4-dihydroxy-2-methylidenebutanoate?
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (3R)-3,4-dihydroxy-2-methylidenebutanoate has a molecular weight of 308.28 g/mol, XLogP of -3.11, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (3R)-3,4-dihydroxy-2-methylidenebutanoate is sourced from PubChem (CID 45104145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).