(2S,3R)-1-[(1R,4R,5R,8S)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octan-4-yl]-3-hydroxy-2-methylbutan-1-one

C13H22O4 — CID 127052432

IUPAC(2S,3R)-1-[(1R,4R,5R,8S)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octan-4-yl]-3-hydroxy-2-methylbutan-1-one
SMILESC[C@H](C(=O)[C@H]1CO[C@@]2(C)OC[C@@H]1[C@@H]2C)[C@@H](C)O
InChIInChI=1S/C13H22O4/c1-7(9(3)14)12(15)11-6-17-13(4)8(2)10(11)5-16-13/h7-11,14H,5-6H2,1-4H3/t7-,8-,9+,10+,11-,13+/m0/s1
InChIKeyRLTGJZSHBMKGOY-URASHGAGSA-N
MW242.31 g/mol
LogP1.22
Rot. Bonds3

About (2S,3R)-1-[(1R,4R,5R,8S)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octan-4-yl]-3-hydroxy-2-methylbutan-1-one

(2S,3R)-1-[(1R,4R,5R,8S)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octan-4-yl]-3-hydroxy-2-methylbutan-1-one (PubChem CID 127052432) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (2S,3R)-1-[(1R,4R,5R,8S)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octan-4-yl]-3-hydroxy-2-methylbutan-1-one.

Molecular Properties

Compound Name(2S,3R)-1-[(1R,4R,5R,8S)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octan-4-yl]-3-hydroxy-2-methylbutan-1-one
PubChem CID127052432
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(2S,3R)-1-[(1R,4R,5R,8S)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octan-4-yl]-3-hydroxy-2-methylbutan-1-one
SMILESC[C@H](C(=O)[C@H]1CO[C@@]2(C)OC[C@@H]1[C@@H]2C)[C@@H](C)O
InChIInChI=1S/C13H22O4/c1-7(9(3)14)12(15)11-6-17-13(4)8(2)10(11)5-16-13/h7-11,14H,5-6H2,1-4H3/t7-,8-,9+,10+,11-,13+/m0/s1
InChIKeyRLTGJZSHBMKGOY-URASHGAGSA-N
XLogP1.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-1-[(1R,4R,5R,8S)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octan-4-yl]-3-hydroxy-2-methylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[(1R,4R,5R,8S)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octan-4-yl]-3-hydroxy-2-methylbutan-1-one?
The IUPAC name of (2S,3R)-1-[(1R,4R,5R,8S)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octan-4-yl]-3-hydroxy-2-methylbutan-1-one (CID 127052432) is (2S,3R)-1-[(1R,4R,5R,8S)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octan-4-yl]-3-hydroxy-2-methylbutan-1-one.
What is the SMILES notation for (2S,3R)-1-[(1R,4R,5R,8S)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octan-4-yl]-3-hydroxy-2-methylbutan-1-one?
The canonical SMILES for (2S,3R)-1-[(1R,4R,5R,8S)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octan-4-yl]-3-hydroxy-2-methylbutan-1-one is C[C@H](C(=O)[C@H]1CO[C@@]2(C)OC[C@@H]1[C@@H]2C)[C@@H](C)O.
What is the InChIKey of (2S,3R)-1-[(1R,4R,5R,8S)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octan-4-yl]-3-hydroxy-2-methylbutan-1-one?
The InChIKey is RLTGJZSHBMKGOY-URASHGAGSA-N. The full InChI is InChI=1S/C13H22O4/c1-7(9(3)14)12(15)11-6-17-13(4)8(2)10(11)5-16-13/h7-11,14H,5-6H2,1-4H3/t7-,8-,9+,10+,11-,13+/m0/s1.
What are the key properties of (2S,3R)-1-[(1R,4R,5R,8S)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octan-4-yl]-3-hydroxy-2-methylbutan-1-one?
(2S,3R)-1-[(1R,4R,5R,8S)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octan-4-yl]-3-hydroxy-2-methylbutan-1-one has a molecular weight of 242.31 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[(1R,4R,5R,8S)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octan-4-yl]-3-hydroxy-2-methylbutan-1-one is sourced from PubChem (CID 127052432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).