(1R,3R,4R,5R,6S)-7-methyl-2-oxabicyclo[4.2.0]octane-3,4,5,6,8-pentol

C8H14O6 — CID 54463336

IUPAC(1R,3R,4R,5R,6S)-7-methyl-2-oxabicyclo[4.2.0]octane-3,4,5,6,8-pentol
SMILESCC1C(O)[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@]12O
InChIInChI=1S/C8H14O6/c1-2-3(9)6-8(2,13)5(11)4(10)7(12)14-6/h2-7,9-13H,1H3/t2?,3?,4-,5-,6-,7-,8+/m1/s1
InChIKeyXDDIMRKOKKSQHJ-ZZARSJBMSA-N
MW206.19 g/mol
LogP-2.83
Rot. Bonds

About (1R,3R,4R,5R,6S)-7-methyl-2-oxabicyclo[4.2.0]octane-3,4,5,6,8-pentol

(1R,3R,4R,5R,6S)-7-methyl-2-oxabicyclo[4.2.0]octane-3,4,5,6,8-pentol (PubChem CID 54463336) has the molecular formula C8H14O6 and a molecular weight of 206.19 g/mol. Its IUPAC name is (1R,3R,4R,5R,6S)-7-methyl-2-oxabicyclo[4.2.0]octane-3,4,5,6,8-pentol.

Molecular Properties

Compound Name(1R,3R,4R,5R,6S)-7-methyl-2-oxabicyclo[4.2.0]octane-3,4,5,6,8-pentol
PubChem CID54463336
Molecular FormulaC8H14O6
Molecular Weight206.19 g/mol
Exact Mass206.08
IUPAC Name(1R,3R,4R,5R,6S)-7-methyl-2-oxabicyclo[4.2.0]octane-3,4,5,6,8-pentol
SMILESCC1C(O)[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@]12O
InChIInChI=1S/C8H14O6/c1-2-3(9)6-8(2,13)5(11)4(10)7(12)14-6/h2-7,9-13H,1H3/t2?,3?,4-,5-,6-,7-,8+/m1/s1
InChIKeyXDDIMRKOKKSQHJ-ZZARSJBMSA-N
XLogP-2.83
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 5-2.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,5R,6S)-7-methyl-2-oxabicyclo[4.2.0]octane-3,4,5,6,8-pentol?
The IUPAC name of (1R,3R,4R,5R,6S)-7-methyl-2-oxabicyclo[4.2.0]octane-3,4,5,6,8-pentol (CID 54463336) is (1R,3R,4R,5R,6S)-7-methyl-2-oxabicyclo[4.2.0]octane-3,4,5,6,8-pentol.
What is the SMILES notation for (1R,3R,4R,5R,6S)-7-methyl-2-oxabicyclo[4.2.0]octane-3,4,5,6,8-pentol?
The canonical SMILES for (1R,3R,4R,5R,6S)-7-methyl-2-oxabicyclo[4.2.0]octane-3,4,5,6,8-pentol is CC1C(O)[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@]12O.
What is the InChIKey of (1R,3R,4R,5R,6S)-7-methyl-2-oxabicyclo[4.2.0]octane-3,4,5,6,8-pentol?
The InChIKey is XDDIMRKOKKSQHJ-ZZARSJBMSA-N. The full InChI is InChI=1S/C8H14O6/c1-2-3(9)6-8(2,13)5(11)4(10)7(12)14-6/h2-7,9-13H,1H3/t2?,3?,4-,5-,6-,7-,8+/m1/s1.
What are the key properties of (1R,3R,4R,5R,6S)-7-methyl-2-oxabicyclo[4.2.0]octane-3,4,5,6,8-pentol?
(1R,3R,4R,5R,6S)-7-methyl-2-oxabicyclo[4.2.0]octane-3,4,5,6,8-pentol has a molecular weight of 206.19 g/mol, XLogP of -2.83, 0 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,5R,6S)-7-methyl-2-oxabicyclo[4.2.0]octane-3,4,5,6,8-pentol is sourced from PubChem (CID 54463336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).