(3S,5S,6S)-5,6-dimethoxy-3,5,6-trimethyl-1,4-dioxan-2-one

C9H16O5 — CID 71415044

IUPAC(3S,5S,6S)-5,6-dimethoxy-3,5,6-trimethyl-1,4-dioxan-2-one
SMILESCO[C@@]1(C)OC(=O)[C@H](C)O[C@]1(C)OC
InChIInChI=1S/C9H16O5/c1-6-7(10)14-9(3,12-5)8(2,11-4)13-6/h6H,1-5H3/t6-,8-,9-/m0/s1
InChIKeyFTBALZPQHIJSCO-XVYDVKMFSA-N
MW204.22 g/mol
LogP0.67
Rot. Bonds2

About (3S,5S,6S)-5,6-dimethoxy-3,5,6-trimethyl-1,4-dioxan-2-one

(3S,5S,6S)-5,6-dimethoxy-3,5,6-trimethyl-1,4-dioxan-2-one (PubChem CID 71415044) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is (3S,5S,6S)-5,6-dimethoxy-3,5,6-trimethyl-1,4-dioxan-2-one.

Molecular Properties

Compound Name(3S,5S,6S)-5,6-dimethoxy-3,5,6-trimethyl-1,4-dioxan-2-one
PubChem CID71415044
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name(3S,5S,6S)-5,6-dimethoxy-3,5,6-trimethyl-1,4-dioxan-2-one
SMILESCO[C@@]1(C)OC(=O)[C@H](C)O[C@]1(C)OC
InChIInChI=1S/C9H16O5/c1-6-7(10)14-9(3,12-5)8(2,11-4)13-6/h6H,1-5H3/t6-,8-,9-/m0/s1
InChIKeyFTBALZPQHIJSCO-XVYDVKMFSA-N
XLogP0.67
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,6S)-5,6-dimethoxy-3,5,6-trimethyl-1,4-dioxan-2-one?
The IUPAC name of (3S,5S,6S)-5,6-dimethoxy-3,5,6-trimethyl-1,4-dioxan-2-one (CID 71415044) is (3S,5S,6S)-5,6-dimethoxy-3,5,6-trimethyl-1,4-dioxan-2-one.
What is the SMILES notation for (3S,5S,6S)-5,6-dimethoxy-3,5,6-trimethyl-1,4-dioxan-2-one?
The canonical SMILES for (3S,5S,6S)-5,6-dimethoxy-3,5,6-trimethyl-1,4-dioxan-2-one is CO[C@@]1(C)OC(=O)[C@H](C)O[C@]1(C)OC.
What is the InChIKey of (3S,5S,6S)-5,6-dimethoxy-3,5,6-trimethyl-1,4-dioxan-2-one?
The InChIKey is FTBALZPQHIJSCO-XVYDVKMFSA-N. The full InChI is InChI=1S/C9H16O5/c1-6-7(10)14-9(3,12-5)8(2,11-4)13-6/h6H,1-5H3/t6-,8-,9-/m0/s1.
What are the key properties of (3S,5S,6S)-5,6-dimethoxy-3,5,6-trimethyl-1,4-dioxan-2-one?
(3S,5S,6S)-5,6-dimethoxy-3,5,6-trimethyl-1,4-dioxan-2-one has a molecular weight of 204.22 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6S)-5,6-dimethoxy-3,5,6-trimethyl-1,4-dioxan-2-one is sourced from PubChem (CID 71415044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).