(3S,4S,5R,6R,7R)-1,3,4,5,6,7,8-heptahydroxyoctan-2-one

C8H16O8 — CID 102060354

IUPAC(3S,4S,5R,6R,7R)-1,3,4,5,6,7,8-heptahydroxyoctan-2-one
SMILESO=C(CO)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H16O8/c9-1-3(11)5(13)7(15)8(16)6(14)4(12)2-10/h3,5-11,13-16H,1-2H2/t3-,5-,6-,7-,8-/m1/s1
InChIKeyKSHYQYHHIKNYAY-PNAXYBNRSA-N
MW240.21 g/mol
LogP-4.66
Rot. Bonds7

About (3S,4S,5R,6R,7R)-1,3,4,5,6,7,8-heptahydroxyoctan-2-one

(3S,4S,5R,6R,7R)-1,3,4,5,6,7,8-heptahydroxyoctan-2-one (PubChem CID 102060354) has the molecular formula C8H16O8 and a molecular weight of 240.21 g/mol. Its IUPAC name is (3S,4S,5R,6R,7R)-1,3,4,5,6,7,8-heptahydroxyoctan-2-one.

Molecular Properties

Compound Name(3S,4S,5R,6R,7R)-1,3,4,5,6,7,8-heptahydroxyoctan-2-one
PubChem CID102060354
Molecular FormulaC8H16O8
Molecular Weight240.21 g/mol
Exact Mass240.08
IUPAC Name(3S,4S,5R,6R,7R)-1,3,4,5,6,7,8-heptahydroxyoctan-2-one
SMILESO=C(CO)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H16O8/c9-1-3(11)5(13)7(15)8(16)6(14)4(12)2-10/h3,5-11,13-16H,1-2H2/t3-,5-,6-,7-,8-/m1/s1
InChIKeyKSHYQYHHIKNYAY-PNAXYBNRSA-N
XLogP-4.66
TPSA158.68 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.21
LogP ≤ 5-4.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,6R,7R)-1,3,4,5,6,7,8-heptahydroxyoctan-2-one?
The IUPAC name of (3S,4S,5R,6R,7R)-1,3,4,5,6,7,8-heptahydroxyoctan-2-one (CID 102060354) is (3S,4S,5R,6R,7R)-1,3,4,5,6,7,8-heptahydroxyoctan-2-one.
What is the SMILES notation for (3S,4S,5R,6R,7R)-1,3,4,5,6,7,8-heptahydroxyoctan-2-one?
The canonical SMILES for (3S,4S,5R,6R,7R)-1,3,4,5,6,7,8-heptahydroxyoctan-2-one is O=C(CO)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (3S,4S,5R,6R,7R)-1,3,4,5,6,7,8-heptahydroxyoctan-2-one?
The InChIKey is KSHYQYHHIKNYAY-PNAXYBNRSA-N. The full InChI is InChI=1S/C8H16O8/c9-1-3(11)5(13)7(15)8(16)6(14)4(12)2-10/h3,5-11,13-16H,1-2H2/t3-,5-,6-,7-,8-/m1/s1.
What are the key properties of (3S,4S,5R,6R,7R)-1,3,4,5,6,7,8-heptahydroxyoctan-2-one?
(3S,4S,5R,6R,7R)-1,3,4,5,6,7,8-heptahydroxyoctan-2-one has a molecular weight of 240.21 g/mol, XLogP of -4.66, 7 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,6R,7R)-1,3,4,5,6,7,8-heptahydroxyoctan-2-one is sourced from PubChem (CID 102060354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).