(5R,6S,7R,8R)-5,6,7,8,9-pentahydroxy-2-methylnon-1-ene-3,4-dione

C10H16O7 — CID 22856204

IUPAC(5R,6S,7R,8R)-5,6,7,8,9-pentahydroxy-2-methylnon-1-ene-3,4-dione
SMILESC=C(C)C(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C10H16O7/c1-4(2)6(13)8(15)10(17)9(16)7(14)5(12)3-11/h5,7,9-12,14,16-17H,1,3H2,2H3/t5-,7-,9+,10+/m1/s1
InChIKeyQRHNWXNIURNVES-JBABRTIHSA-N
MW248.23 g/mol
LogP-2.86
Rot. Bonds7

About (5R,6S,7R,8R)-5,6,7,8,9-pentahydroxy-2-methylnon-1-ene-3,4-dione

(5R,6S,7R,8R)-5,6,7,8,9-pentahydroxy-2-methylnon-1-ene-3,4-dione (PubChem CID 22856204) has the molecular formula C10H16O7 and a molecular weight of 248.23 g/mol. Its IUPAC name is (5R,6S,7R,8R)-5,6,7,8,9-pentahydroxy-2-methylnon-1-ene-3,4-dione.

Molecular Properties

Compound Name(5R,6S,7R,8R)-5,6,7,8,9-pentahydroxy-2-methylnon-1-ene-3,4-dione
PubChem CID22856204
Molecular FormulaC10H16O7
Molecular Weight248.23 g/mol
Exact Mass248.09
IUPAC Name(5R,6S,7R,8R)-5,6,7,8,9-pentahydroxy-2-methylnon-1-ene-3,4-dione
SMILESC=C(C)C(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C10H16O7/c1-4(2)6(13)8(15)10(17)9(16)7(14)5(12)3-11/h5,7,9-12,14,16-17H,1,3H2,2H3/t5-,7-,9+,10+/m1/s1
InChIKeyQRHNWXNIURNVES-JBABRTIHSA-N
XLogP-2.86
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 5-2.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6S,7R,8R)-5,6,7,8,9-pentahydroxy-2-methylnon-1-ene-3,4-dione?
The IUPAC name of (5R,6S,7R,8R)-5,6,7,8,9-pentahydroxy-2-methylnon-1-ene-3,4-dione (CID 22856204) is (5R,6S,7R,8R)-5,6,7,8,9-pentahydroxy-2-methylnon-1-ene-3,4-dione.
What is the SMILES notation for (5R,6S,7R,8R)-5,6,7,8,9-pentahydroxy-2-methylnon-1-ene-3,4-dione?
The canonical SMILES for (5R,6S,7R,8R)-5,6,7,8,9-pentahydroxy-2-methylnon-1-ene-3,4-dione is C=C(C)C(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (5R,6S,7R,8R)-5,6,7,8,9-pentahydroxy-2-methylnon-1-ene-3,4-dione?
The InChIKey is QRHNWXNIURNVES-JBABRTIHSA-N. The full InChI is InChI=1S/C10H16O7/c1-4(2)6(13)8(15)10(17)9(16)7(14)5(12)3-11/h5,7,9-12,14,16-17H,1,3H2,2H3/t5-,7-,9+,10+/m1/s1.
What are the key properties of (5R,6S,7R,8R)-5,6,7,8,9-pentahydroxy-2-methylnon-1-ene-3,4-dione?
(5R,6S,7R,8R)-5,6,7,8,9-pentahydroxy-2-methylnon-1-ene-3,4-dione has a molecular weight of 248.23 g/mol, XLogP of -2.86, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7R,8R)-5,6,7,8,9-pentahydroxy-2-methylnon-1-ene-3,4-dione is sourced from PubChem (CID 22856204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).