(1S,2R,3S,4S,5R)-2,3,4-trimethoxy-6,8-dioxabicyclo[3.2.1]octane

C9H16O5 — CID 91699158

IUPAC(1S,2R,3S,4S,5R)-2,3,4-trimethoxy-6,8-dioxabicyclo[3.2.1]octane
SMILESCO[C@@H]1[C@H](OC)[C@@H]2OC[C@H](O2)[C@H]1OC
InChIInChI=1S/C9H16O5/c1-10-6-5-4-13-9(14-5)8(12-3)7(6)11-2/h5-9H,4H2,1-3H3/t5-,6+,7-,8-,9+/m0/s1
InChIKeyZZSLTIGBKYUBSG-QKAWAISNSA-N
MW204.22 g/mol
LogP-0.21
Rot. Bonds3

About (1S,2R,3S,4S,5R)-2,3,4-trimethoxy-6,8-dioxabicyclo[3.2.1]octane

(1S,2R,3S,4S,5R)-2,3,4-trimethoxy-6,8-dioxabicyclo[3.2.1]octane (PubChem CID 91699158) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is (1S,2R,3S,4S,5R)-2,3,4-trimethoxy-6,8-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,2R,3S,4S,5R)-2,3,4-trimethoxy-6,8-dioxabicyclo[3.2.1]octane
PubChem CID91699158
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name(1S,2R,3S,4S,5R)-2,3,4-trimethoxy-6,8-dioxabicyclo[3.2.1]octane
SMILESCO[C@@H]1[C@H](OC)[C@@H]2OC[C@H](O2)[C@H]1OC
InChIInChI=1S/C9H16O5/c1-10-6-5-4-13-9(14-5)8(12-3)7(6)11-2/h5-9H,4H2,1-3H3/t5-,6+,7-,8-,9+/m0/s1
InChIKeyZZSLTIGBKYUBSG-QKAWAISNSA-N
XLogP-0.21
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S,5R)-2,3,4-trimethoxy-6,8-dioxabicyclo[3.2.1]octane?
The IUPAC name of (1S,2R,3S,4S,5R)-2,3,4-trimethoxy-6,8-dioxabicyclo[3.2.1]octane (CID 91699158) is (1S,2R,3S,4S,5R)-2,3,4-trimethoxy-6,8-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,2R,3S,4S,5R)-2,3,4-trimethoxy-6,8-dioxabicyclo[3.2.1]octane?
The canonical SMILES for (1S,2R,3S,4S,5R)-2,3,4-trimethoxy-6,8-dioxabicyclo[3.2.1]octane is CO[C@@H]1[C@H](OC)[C@@H]2OC[C@H](O2)[C@H]1OC.
What is the InChIKey of (1S,2R,3S,4S,5R)-2,3,4-trimethoxy-6,8-dioxabicyclo[3.2.1]octane?
The InChIKey is ZZSLTIGBKYUBSG-QKAWAISNSA-N. The full InChI is InChI=1S/C9H16O5/c1-10-6-5-4-13-9(14-5)8(12-3)7(6)11-2/h5-9H,4H2,1-3H3/t5-,6+,7-,8-,9+/m0/s1.
What are the key properties of (1S,2R,3S,4S,5R)-2,3,4-trimethoxy-6,8-dioxabicyclo[3.2.1]octane?
(1S,2R,3S,4S,5R)-2,3,4-trimethoxy-6,8-dioxabicyclo[3.2.1]octane has a molecular weight of 204.22 g/mol, XLogP of -0.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S,5R)-2,3,4-trimethoxy-6,8-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 91699158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).