1,5-dihydroxy-3-methylidene-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]pentan-2-one

C11H18O8 — CID 172651788

IUPAC1,5-dihydroxy-3-methylidene-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]pentan-2-one
SMILESC=C(CCO)C(=O)C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H18O8/c1-4(2-3-12)5(13)7(15)10-8(16)6(14)9(17)11(18)19-10/h6-12,14-18H,1-3H2/t6-,7?,8-,9+,10+,11?/m0/s1
InChIKeyZPVYNAAGVFLWJU-GKZJNTHNSA-N
MW278.26 g/mol
LogP-3.35
Rot. Bonds5

About 1,5-dihydroxy-3-methylidene-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]pentan-2-one

1,5-dihydroxy-3-methylidene-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]pentan-2-one (PubChem CID 172651788) has the molecular formula C11H18O8 and a molecular weight of 278.26 g/mol. Its IUPAC name is 1,5-dihydroxy-3-methylidene-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]pentan-2-one.

Molecular Properties

Compound Name1,5-dihydroxy-3-methylidene-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]pentan-2-one
PubChem CID172651788
Molecular FormulaC11H18O8
Molecular Weight278.26 g/mol
Exact Mass278.10
IUPAC Name1,5-dihydroxy-3-methylidene-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]pentan-2-one
SMILESC=C(CCO)C(=O)C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H18O8/c1-4(2-3-12)5(13)7(15)10-8(16)6(14)9(17)11(18)19-10/h6-12,14-18H,1-3H2/t6-,7?,8-,9+,10+,11?/m0/s1
InChIKeyZPVYNAAGVFLWJU-GKZJNTHNSA-N
XLogP-3.35
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.26
LogP ≤ 5-3.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-dihydroxy-3-methylidene-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]pentan-2-one?
The IUPAC name of 1,5-dihydroxy-3-methylidene-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]pentan-2-one (CID 172651788) is 1,5-dihydroxy-3-methylidene-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]pentan-2-one.
What is the SMILES notation for 1,5-dihydroxy-3-methylidene-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]pentan-2-one?
The canonical SMILES for 1,5-dihydroxy-3-methylidene-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]pentan-2-one is C=C(CCO)C(=O)C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 1,5-dihydroxy-3-methylidene-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]pentan-2-one?
The InChIKey is ZPVYNAAGVFLWJU-GKZJNTHNSA-N. The full InChI is InChI=1S/C11H18O8/c1-4(2-3-12)5(13)7(15)10-8(16)6(14)9(17)11(18)19-10/h6-12,14-18H,1-3H2/t6-,7?,8-,9+,10+,11?/m0/s1.
What are the key properties of 1,5-dihydroxy-3-methylidene-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]pentan-2-one?
1,5-dihydroxy-3-methylidene-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]pentan-2-one has a molecular weight of 278.26 g/mol, XLogP of -3.35, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dihydroxy-3-methylidene-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]pentan-2-one is sourced from PubChem (CID 172651788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).