(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one

C9H14O5 — CID 164983071

IUPAC(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one
SMILESC[C@@]12CC(=O)[C@@](C)(O1)[C@H](O)[C@@H](O)[C@@H]2O
InChIInChI=1S/C9H14O5/c1-8-3-4(10)9(2,14-8)7(13)5(11)6(8)12/h5-7,11-13H,3H2,1-2H3/t5-,6-,7+,8-,9+/m0/s1
InChIKeyFTQNXBCJYMFAPJ-VRGHQRLXSA-N
MW202.21 g/mol
LogP-1.41
Rot. Bonds

About (1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one

(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one (PubChem CID 164983071) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is (1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one.

Molecular Properties

Compound Name(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one
PubChem CID164983071
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one
SMILESC[C@@]12CC(=O)[C@@](C)(O1)[C@H](O)[C@@H](O)[C@@H]2O
InChIInChI=1S/C9H14O5/c1-8-3-4(10)9(2,14-8)7(13)5(11)6(8)12/h5-7,11-13H,3H2,1-2H3/t5-,6-,7+,8-,9+/m0/s1
InChIKeyFTQNXBCJYMFAPJ-VRGHQRLXSA-N
XLogP-1.41
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-1.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one with MolForge

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Related Compounds

2-hydroxy-1-[(2S,3R,4R,5S)-3,4,5-triacetyl-3,4,5-trihydroxyoxan-2-yl]propan-1-one
CID 53931680
(2S,4S)-1,2,4,5-tetrahydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentan-3-one
CID 54265525
4-[beta-d-Galactopyranosyl]-d-fructose
CID 68808060
7-Hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-one
CID 75994701
Fructosyl-fructose
CID 129666691
Fructosyl-glucose
CID 129666722
2-Fucosylgalactose
CID 129677511
Mannosylrhamnosyl-galactose
CID 129689416
Monogalactosyl diacetylglycerol
CID 129852045
Monoglucosyl diacetylglycerol
CID 129852051
d-Fructosyl ketone
CID 141172074
1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(1,2,3-trihydroxypropyl)oxan-2-yl]hexadecan-1-one
CID 155793726

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one?
The IUPAC name of (1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one (CID 164983071) is (1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one.
What is the SMILES notation for (1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one?
The canonical SMILES for (1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one is C[C@@]12CC(=O)[C@@](C)(O1)[C@H](O)[C@@H](O)[C@@H]2O.
What is the InChIKey of (1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one?
The InChIKey is FTQNXBCJYMFAPJ-VRGHQRLXSA-N. The full InChI is InChI=1S/C9H14O5/c1-8-3-4(10)9(2,14-8)7(13)5(11)6(8)12/h5-7,11-13H,3H2,1-2H3/t5-,6-,7+,8-,9+/m0/s1.
What are the key properties of (1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one?
(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one has a molecular weight of 202.21 g/mol, XLogP of -1.41, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one is sourced from PubChem (CID 164983071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).