(1S,5R,6S,7R)-3-ethyl-3-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octane-6,7-diol

C12H22O4 — CID 118319617

IUPAC(1S,5R,6S,7R)-3-ethyl-3-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octane-6,7-diol
SMILESCCC1(OC)C[C@@]2(C)O[C@@](C)(C1)[C@H](O)[C@@H]2O
InChIInChI=1S/C12H22O4/c1-5-12(15-4)6-10(2)8(13)9(14)11(3,7-12)16-10/h8-9,13-14H,5-7H2,1-4H3/t8-,9+,10+,11-,12?
InChIKeyZPAUBXRWHNTEBG-ZLERWKPPSA-N
MW230.30 g/mol
LogP0.84
Rot. Bonds2

About (1S,5R,6S,7R)-3-ethyl-3-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octane-6,7-diol

(1S,5R,6S,7R)-3-ethyl-3-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octane-6,7-diol (PubChem CID 118319617) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is (1S,5R,6S,7R)-3-ethyl-3-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octane-6,7-diol.

Molecular Properties

Compound Name(1S,5R,6S,7R)-3-ethyl-3-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octane-6,7-diol
PubChem CID118319617
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name(1S,5R,6S,7R)-3-ethyl-3-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octane-6,7-diol
SMILESCCC1(OC)C[C@@]2(C)O[C@@](C)(C1)[C@H](O)[C@@H]2O
InChIInChI=1S/C12H22O4/c1-5-12(15-4)6-10(2)8(13)9(14)11(3,7-12)16-10/h8-9,13-14H,5-7H2,1-4H3/t8-,9+,10+,11-,12?
InChIKeyZPAUBXRWHNTEBG-ZLERWKPPSA-N
XLogP0.84
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S,7R)-3-ethyl-3-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octane-6,7-diol?
The IUPAC name of (1S,5R,6S,7R)-3-ethyl-3-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octane-6,7-diol (CID 118319617) is (1S,5R,6S,7R)-3-ethyl-3-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octane-6,7-diol.
What is the SMILES notation for (1S,5R,6S,7R)-3-ethyl-3-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octane-6,7-diol?
The canonical SMILES for (1S,5R,6S,7R)-3-ethyl-3-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octane-6,7-diol is CCC1(OC)C[C@@]2(C)O[C@@](C)(C1)[C@H](O)[C@@H]2O.
What is the InChIKey of (1S,5R,6S,7R)-3-ethyl-3-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octane-6,7-diol?
The InChIKey is ZPAUBXRWHNTEBG-ZLERWKPPSA-N. The full InChI is InChI=1S/C12H22O4/c1-5-12(15-4)6-10(2)8(13)9(14)11(3,7-12)16-10/h8-9,13-14H,5-7H2,1-4H3/t8-,9+,10+,11-,12?.
What are the key properties of (1S,5R,6S,7R)-3-ethyl-3-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octane-6,7-diol?
(1S,5R,6S,7R)-3-ethyl-3-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octane-6,7-diol has a molecular weight of 230.30 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S,7R)-3-ethyl-3-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octane-6,7-diol is sourced from PubChem (CID 118319617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).