(3R,4S,5R)-1-ethoxy-1,3,4,5,6-pentahydroxyhexan-2-one

C8H16O7 — CID 141107730

IUPAC(3R,4S,5R)-1-ethoxy-1,3,4,5,6-pentahydroxyhexan-2-one
SMILESCCOC(O)C(=O)[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C8H16O7/c1-2-15-8(14)7(13)6(12)5(11)4(10)3-9/h4-6,8-12,14H,2-3H2,1H3/t4-,5+,6-,8?/m1/s1
InChIKeyXZRKGZYOYCAERD-NFRNADEISA-N
MW224.21 g/mol
LogP-3.01
Rot. Bonds7

About (3R,4S,5R)-1-ethoxy-1,3,4,5,6-pentahydroxyhexan-2-one

(3R,4S,5R)-1-ethoxy-1,3,4,5,6-pentahydroxyhexan-2-one (PubChem CID 141107730) has the molecular formula C8H16O7 and a molecular weight of 224.21 g/mol. Its IUPAC name is (3R,4S,5R)-1-ethoxy-1,3,4,5,6-pentahydroxyhexan-2-one.

Molecular Properties

Compound Name(3R,4S,5R)-1-ethoxy-1,3,4,5,6-pentahydroxyhexan-2-one
PubChem CID141107730
Molecular FormulaC8H16O7
Molecular Weight224.21 g/mol
Exact Mass224.09
IUPAC Name(3R,4S,5R)-1-ethoxy-1,3,4,5,6-pentahydroxyhexan-2-one
SMILESCCOC(O)C(=O)[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C8H16O7/c1-2-15-8(14)7(13)6(12)5(11)4(10)3-9/h4-6,8-12,14H,2-3H2,1H3/t4-,5+,6-,8?/m1/s1
InChIKeyXZRKGZYOYCAERD-NFRNADEISA-N
XLogP-3.01
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 5-3.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4R,6R,7R,8S)-1,2,3,4,6,7,8,9-octahydroxynonan-5-one
CID 54572556
(5R,6S,7R)-3,5,6,7,8-pentahydroxyoctan-4-one
CID 141162248
(3S,4R,5R)-1,1,3,4,5,6-hexahydroxyhexan-2-one
CID 150795410
(2R,3S,4S)-1,2,3,4,6-pentahydroxynonan-5-one
CID 141070842
(1R,2S)-1-ethoxybutane-1,2,3,4-tetrol
CID 89316162
(2S,3R,4S,6S,7S,8R,9R)-1,2,3,4,6,7,8,9-octahydroxydecan-5-one
CID 56619103
ethyl (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218813
ethyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218815
(3S,4R,5R)-1,3,4,5,6-pentahydroxy(2,5-13C2)hexan-2-one
CID 131873541
1,3,4,5,6-pentahydroxyhexan-2-one
CID 174437869
(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyloctan-3-one
CID 139765414
(4R,5S,6R,7R)-2,4,5,6,7,8-hexahydroxyoctan-3-one
CID 174187958

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-1-ethoxy-1,3,4,5,6-pentahydroxyhexan-2-one?
The IUPAC name of (3R,4S,5R)-1-ethoxy-1,3,4,5,6-pentahydroxyhexan-2-one (CID 141107730) is (3R,4S,5R)-1-ethoxy-1,3,4,5,6-pentahydroxyhexan-2-one.
What is the SMILES notation for (3R,4S,5R)-1-ethoxy-1,3,4,5,6-pentahydroxyhexan-2-one?
The canonical SMILES for (3R,4S,5R)-1-ethoxy-1,3,4,5,6-pentahydroxyhexan-2-one is CCOC(O)C(=O)[C@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of (3R,4S,5R)-1-ethoxy-1,3,4,5,6-pentahydroxyhexan-2-one?
The InChIKey is XZRKGZYOYCAERD-NFRNADEISA-N. The full InChI is InChI=1S/C8H16O7/c1-2-15-8(14)7(13)6(12)5(11)4(10)3-9/h4-6,8-12,14H,2-3H2,1H3/t4-,5+,6-,8?/m1/s1.
What are the key properties of (3R,4S,5R)-1-ethoxy-1,3,4,5,6-pentahydroxyhexan-2-one?
(3R,4S,5R)-1-ethoxy-1,3,4,5,6-pentahydroxyhexan-2-one has a molecular weight of 224.21 g/mol, XLogP of -3.01, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-1-ethoxy-1,3,4,5,6-pentahydroxyhexan-2-one is sourced from PubChem (CID 141107730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).