(3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-one

C10H18O6 — CID 22887050

IUPAC(3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-one
SMILESCOC[C@H]1OC(=O)[C@@H](OC)[C@@H](OC)[C@@H]1OC
InChIInChI=1S/C10H18O6/c1-12-5-6-7(13-2)8(14-3)9(15-4)10(11)16-6/h6-9H,5H2,1-4H3/t6-,7-,8+,9+/m1/s1
InChIKeyVKQXSSPDIRLBRM-HXFLIBJXSA-N
MW234.25 g/mol
LogP-0.40
Rot. Bonds5

About (3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-one

(3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-one (PubChem CID 22887050) has the molecular formula C10H18O6 and a molecular weight of 234.25 g/mol. Its IUPAC name is (3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-one.

Molecular Properties

Compound Name(3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-one
PubChem CID22887050
Molecular FormulaC10H18O6
Molecular Weight234.25 g/mol
Exact Mass234.11
IUPAC Name(3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-one
SMILESCOC[C@H]1OC(=O)[C@@H](OC)[C@@H](OC)[C@@H]1OC
InChIInChI=1S/C10H18O6/c1-12-5-6-7(13-2)8(14-3)9(15-4)10(11)16-6/h6-9H,5H2,1-4H3/t6-,7-,8+,9+/m1/s1
InChIKeyVKQXSSPDIRLBRM-HXFLIBJXSA-N
XLogP-0.40
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-one?
The IUPAC name of (3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-one (CID 22887050) is (3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-one.
What is the SMILES notation for (3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-one?
The canonical SMILES for (3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-one is COC[C@H]1OC(=O)[C@@H](OC)[C@@H](OC)[C@@H]1OC.
What is the InChIKey of (3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-one?
The InChIKey is VKQXSSPDIRLBRM-HXFLIBJXSA-N. The full InChI is InChI=1S/C10H18O6/c1-12-5-6-7(13-2)8(14-3)9(15-4)10(11)16-6/h6-9H,5H2,1-4H3/t6-,7-,8+,9+/m1/s1.
What are the key properties of (3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-one?
(3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-one has a molecular weight of 234.25 g/mol, XLogP of -0.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-one is sourced from PubChem (CID 22887050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).