(5S,6S,7R,8R)-5,6,7,8,9-pentahydroxynon-1-en-4-one

C9H16O6 — CID 140898265

IUPAC(5S,6S,7R,8R)-5,6,7,8,9-pentahydroxynon-1-en-4-one
SMILESC=CCC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H16O6/c1-2-3-5(11)7(13)9(15)8(14)6(12)4-10/h2,6-10,12-15H,1,3-4H2/t6-,7-,8-,9-/m1/s1
InChIKeyFYSSMDMARKAETD-FNCVBFRFSA-N
MW220.22 g/mol
LogP-2.43
Rot. Bonds7

About (5S,6S,7R,8R)-5,6,7,8,9-pentahydroxynon-1-en-4-one

(5S,6S,7R,8R)-5,6,7,8,9-pentahydroxynon-1-en-4-one (PubChem CID 140898265) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is (5S,6S,7R,8R)-5,6,7,8,9-pentahydroxynon-1-en-4-one.

Molecular Properties

Compound Name(5S,6S,7R,8R)-5,6,7,8,9-pentahydroxynon-1-en-4-one
PubChem CID140898265
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Name(5S,6S,7R,8R)-5,6,7,8,9-pentahydroxynon-1-en-4-one
SMILESC=CCC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H16O6/c1-2-3-5(11)7(13)9(15)8(14)6(12)4-10/h2,6-10,12-15H,1,3-4H2/t6-,7-,8-,9-/m1/s1
InChIKeyFYSSMDMARKAETD-FNCVBFRFSA-N
XLogP-2.43
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-2.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-prop-2-enylhexanamide
CID 22084455
prop-2-enoic acid;5,6,7,8-tetrahydroxynon-1-en-4-one
CID 175305821
3,4,5,6-tetrahydroxy-1-prop-2-enoxyhexan-2-one
CID 13054444
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87261503
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;bis(prop-2-enoic acid)
CID 175773611
but-3-enyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 139898583
ethene;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174980104
hepta-1,6-dien-4-yl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 139898577
(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;prop-2-enamide
CID 87643874
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid
CID 165412478
1,3,4,5,6-pentahydroxyhexan-2-one
CID 174437869
hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174726112

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R,8R)-5,6,7,8,9-pentahydroxynon-1-en-4-one?
The IUPAC name of (5S,6S,7R,8R)-5,6,7,8,9-pentahydroxynon-1-en-4-one (CID 140898265) is (5S,6S,7R,8R)-5,6,7,8,9-pentahydroxynon-1-en-4-one.
What is the SMILES notation for (5S,6S,7R,8R)-5,6,7,8,9-pentahydroxynon-1-en-4-one?
The canonical SMILES for (5S,6S,7R,8R)-5,6,7,8,9-pentahydroxynon-1-en-4-one is C=CCC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (5S,6S,7R,8R)-5,6,7,8,9-pentahydroxynon-1-en-4-one?
The InChIKey is FYSSMDMARKAETD-FNCVBFRFSA-N. The full InChI is InChI=1S/C9H16O6/c1-2-3-5(11)7(13)9(15)8(14)6(12)4-10/h2,6-10,12-15H,1,3-4H2/t6-,7-,8-,9-/m1/s1.
What are the key properties of (5S,6S,7R,8R)-5,6,7,8,9-pentahydroxynon-1-en-4-one?
(5S,6S,7R,8R)-5,6,7,8,9-pentahydroxynon-1-en-4-one has a molecular weight of 220.22 g/mol, XLogP of -2.43, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7R,8R)-5,6,7,8,9-pentahydroxynon-1-en-4-one is sourced from PubChem (CID 140898265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).