(1S,3R,4R,5R)-3-hydroxy-1,4-dimethoxy-6-oxabicyclo[3.2.1]octan-7-one

C9H14O5 — CID 10560019

IUPAC(1S,3R,4R,5R)-3-hydroxy-1,4-dimethoxy-6-oxabicyclo[3.2.1]octan-7-one
SMILESCO[C@@H]1[C@H](O)C[C@]2(OC)C[C@H]1OC2=O
InChIInChI=1S/C9H14O5/c1-12-7-5(10)3-9(13-2)4-6(7)14-8(9)11/h5-7,10H,3-4H2,1-2H3/t5-,6-,7-,9+/m1/s1
InChIKeyFEDMUJBEWZJCFX-PULFBKJNSA-N
MW202.21 g/mol
LogP-0.53
Rot. Bonds2

About (1S,3R,4R,5R)-3-hydroxy-1,4-dimethoxy-6-oxabicyclo[3.2.1]octan-7-one

(1S,3R,4R,5R)-3-hydroxy-1,4-dimethoxy-6-oxabicyclo[3.2.1]octan-7-one (PubChem CID 10560019) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is (1S,3R,4R,5R)-3-hydroxy-1,4-dimethoxy-6-oxabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(1S,3R,4R,5R)-3-hydroxy-1,4-dimethoxy-6-oxabicyclo[3.2.1]octan-7-one
PubChem CID10560019
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name(1S,3R,4R,5R)-3-hydroxy-1,4-dimethoxy-6-oxabicyclo[3.2.1]octan-7-one
SMILESCO[C@@H]1[C@H](O)C[C@]2(OC)C[C@H]1OC2=O
InChIInChI=1S/C9H14O5/c1-12-7-5(10)3-9(13-2)4-6(7)14-8(9)11/h5-7,10H,3-4H2,1-2H3/t5-,6-,7-,9+/m1/s1
InChIKeyFEDMUJBEWZJCFX-PULFBKJNSA-N
XLogP-0.53
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5R)-3-hydroxy-1,4-dimethoxy-6-oxabicyclo[3.2.1]octan-7-one?
The IUPAC name of (1S,3R,4R,5R)-3-hydroxy-1,4-dimethoxy-6-oxabicyclo[3.2.1]octan-7-one (CID 10560019) is (1S,3R,4R,5R)-3-hydroxy-1,4-dimethoxy-6-oxabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (1S,3R,4R,5R)-3-hydroxy-1,4-dimethoxy-6-oxabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (1S,3R,4R,5R)-3-hydroxy-1,4-dimethoxy-6-oxabicyclo[3.2.1]octan-7-one is CO[C@@H]1[C@H](O)C[C@]2(OC)C[C@H]1OC2=O.
What is the InChIKey of (1S,3R,4R,5R)-3-hydroxy-1,4-dimethoxy-6-oxabicyclo[3.2.1]octan-7-one?
The InChIKey is FEDMUJBEWZJCFX-PULFBKJNSA-N. The full InChI is InChI=1S/C9H14O5/c1-12-7-5(10)3-9(13-2)4-6(7)14-8(9)11/h5-7,10H,3-4H2,1-2H3/t5-,6-,7-,9+/m1/s1.
What are the key properties of (1S,3R,4R,5R)-3-hydroxy-1,4-dimethoxy-6-oxabicyclo[3.2.1]octan-7-one?
(1S,3R,4R,5R)-3-hydroxy-1,4-dimethoxy-6-oxabicyclo[3.2.1]octan-7-one has a molecular weight of 202.21 g/mol, XLogP of -0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5R)-3-hydroxy-1,4-dimethoxy-6-oxabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 10560019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).