2-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]acetic acid

C9H14O6 — CID 118523608

IUPAC2-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]acetic acid
SMILESC[C@H]1[C@H]2OC[C@](CC(=O)O)(O2)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H14O6/c1-4-6(12)7(13)9(2-5(10)11)3-14-8(4)15-9/h4,6-8,12-13H,2-3H2,1H3,(H,10,11)/t4-,6-,7-,8+,9+/m1/s1
InChIKeyYDAIDYBZRDTXOH-HMBWYCGBSA-N
MW218.20 g/mol
LogP-1.06
Rot. Bonds2

About 2-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]acetic acid

2-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]acetic acid (PubChem CID 118523608) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is 2-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]acetic acid
PubChem CID118523608
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name2-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]acetic acid
SMILESC[C@H]1[C@H]2OC[C@](CC(=O)O)(O2)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H14O6/c1-4-6(12)7(13)9(2-5(10)11)3-14-8(4)15-9/h4,6-8,12-13H,2-3H2,1H3,(H,10,11)/t4-,6-,7-,8+,9+/m1/s1
InChIKeyYDAIDYBZRDTXOH-HMBWYCGBSA-N
XLogP-1.06
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2R,3R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 170003814
methane;(1S,2R,3R,4R,5S)-4-methyl-1-[(2-methylpropan-2-yl)oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 158061142
1-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]propan-2-one
CID 152993725
(1R,2R,3R,4S,5R)-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 51003894
(1S,2R,3R,5S)-1-(hydroxymethyl)-4-(methylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 139392935
N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(sulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 123215610
tetrakis((1S,2R,3R,4R,5S)-1-(ethoxymethyl)-4-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol);2-[4-(2-hydroxyethoxy)butoxy]ethanol;(1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 162211986
tert-butyl N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]methyl]carbamate
CID 121483391
tert-butyl N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate
CID 118520791
N-[(2R,3R,4R)-2,3-dihydroxy-1-(propan-2-yloxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 167420748
N-[(2S,3R,4R,5R,6R)-6-(aminomethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]acetamide;N-[(2S,3R,4R,5R)-4,5-dihydroxy-6,6-bis(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide;N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 158394005
N-[(1S,2R,3R,4R,5S)-1-(butoxymethyl)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 118510871

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]acetic acid?
The IUPAC name of 2-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]acetic acid (CID 118523608) is 2-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]acetic acid?
The canonical SMILES for 2-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]acetic acid is C[C@H]1[C@H]2OC[C@](CC(=O)O)(O2)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]acetic acid?
The InChIKey is YDAIDYBZRDTXOH-HMBWYCGBSA-N. The full InChI is InChI=1S/C9H14O6/c1-4-6(12)7(13)9(2-5(10)11)3-14-8(4)15-9/h4,6-8,12-13H,2-3H2,1H3,(H,10,11)/t4-,6-,7-,8+,9+/m1/s1.
What are the key properties of 2-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]acetic acid?
2-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]acetic acid has a molecular weight of 218.20 g/mol, XLogP of -1.06, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]acetic acid is sourced from PubChem (CID 118523608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).