(3R,4S,5R)-3-[(1R)-1,2-dihydroxyethyl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol

C9H16O6 — CID 54113684

IUPAC(3R,4S,5R)-3-[(1R)-1,2-dihydroxyethyl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol
SMILESCC1(C)C2(O)O[C@H]([C@H](O)CO)[C@H](O)[C@]12O
InChIInChI=1S/C9H16O6/c1-7(2)8(13)6(12)5(4(11)3-10)15-9(7,8)14/h4-6,10-14H,3H2,1-2H3/t4-,5-,6+,8+,9?/m1/s1
InChIKeyNIVSSMREMGWQRX-MYJJLRATSA-N
MW220.22 g/mol
LogP-2.44
Rot. Bonds2

About (3R,4S,5R)-3-[(1R)-1,2-dihydroxyethyl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol

(3R,4S,5R)-3-[(1R)-1,2-dihydroxyethyl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol (PubChem CID 54113684) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is (3R,4S,5R)-3-[(1R)-1,2-dihydroxyethyl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5R)-3-[(1R)-1,2-dihydroxyethyl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol
PubChem CID54113684
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Name(3R,4S,5R)-3-[(1R)-1,2-dihydroxyethyl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol
SMILESCC1(C)C2(O)O[C@H]([C@H](O)CO)[C@H](O)[C@]12O
InChIInChI=1S/C9H16O6/c1-7(2)8(13)6(12)5(4(11)3-10)15-9(7,8)14/h4-6,10-14H,3H2,1-2H3/t4-,5-,6+,8+,9?/m1/s1
InChIKeyNIVSSMREMGWQRX-MYJJLRATSA-N
XLogP-2.44
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-2.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-1-[(1S,2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-dihydroxyethyl]-3,3-dimethylcyclopropane-1,2-diol
CID 18596445
(1R,4R,5R)-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,2,5-triol
CID 53644033
(1S,3R,4S,5R)-3-(hydroxymethyl)-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol
CID 54086435
2,3,4,6-Tetramethylglucopyranose
CID 57153031
Tetramethylmannopyranose
CID 68985984
(2R)-2-[(1S,2S)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,2-dihydroxyethyl]spiro[2.5]octane-1,2-diol
CID 69472559
Tetramethylglucopyranose
CID 129635670
3-d-Galactopyranosyl-d-fructo-furanose
CID 129720455
6-Trimethylgalactose
CID 129775440
(1S,2R,5S)-2-[(1R)-1,3-dihydroxy-2,2-dimethylcyclopropyl]-4-fluoro-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol
CID 66808938
(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(hydroxymethyl)-6-methyloxan-3-ol
CID 11207339
Tetramethyl-ss-glucose
CID 42552720

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-3-[(1R)-1,2-dihydroxyethyl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol?
The IUPAC name of (3R,4S,5R)-3-[(1R)-1,2-dihydroxyethyl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol (CID 54113684) is (3R,4S,5R)-3-[(1R)-1,2-dihydroxyethyl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol.
What is the SMILES notation for (3R,4S,5R)-3-[(1R)-1,2-dihydroxyethyl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol?
The canonical SMILES for (3R,4S,5R)-3-[(1R)-1,2-dihydroxyethyl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol is CC1(C)C2(O)O[C@H]([C@H](O)CO)[C@H](O)[C@]12O.
What is the InChIKey of (3R,4S,5R)-3-[(1R)-1,2-dihydroxyethyl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol?
The InChIKey is NIVSSMREMGWQRX-MYJJLRATSA-N. The full InChI is InChI=1S/C9H16O6/c1-7(2)8(13)6(12)5(4(11)3-10)15-9(7,8)14/h4-6,10-14H,3H2,1-2H3/t4-,5-,6+,8+,9?/m1/s1.
What are the key properties of (3R,4S,5R)-3-[(1R)-1,2-dihydroxyethyl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol?
(3R,4S,5R)-3-[(1R)-1,2-dihydroxyethyl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol has a molecular weight of 220.22 g/mol, XLogP of -2.44, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-3-[(1R)-1,2-dihydroxyethyl]-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-1,4,5-triol is sourced from PubChem (CID 54113684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).