(2S,3S,5R,6S)-3,5-dihydroxy-6-(2-methylpropyl)oxane-2-carboxylic acid

C10H18O5 — CID 155324894

IUPAC(2S,3S,5R,6S)-3,5-dihydroxy-6-(2-methylpropyl)oxane-2-carboxylic acid
SMILESCC(C)C[C@@H]1O[C@H](C(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C10H18O5/c1-5(2)3-8-6(11)4-7(12)9(15-8)10(13)14/h5-9,11-12H,3-4H2,1-2H3,(H,13,14)/t6-,7+,8+,9+/m1/s1
InChIKeyHNKJZVCPHCYJIC-XGEHTFHBSA-N
MW218.25 g/mol
LogP-0.00
Rot. Bonds3

About (2S,3S,5R,6S)-3,5-dihydroxy-6-(2-methylpropyl)oxane-2-carboxylic acid

(2S,3S,5R,6S)-3,5-dihydroxy-6-(2-methylpropyl)oxane-2-carboxylic acid (PubChem CID 155324894) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is (2S,3S,5R,6S)-3,5-dihydroxy-6-(2-methylpropyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,5R,6S)-3,5-dihydroxy-6-(2-methylpropyl)oxane-2-carboxylic acid
PubChem CID155324894
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Name(2S,3S,5R,6S)-3,5-dihydroxy-6-(2-methylpropyl)oxane-2-carboxylic acid
SMILESCC(C)C[C@@H]1O[C@H](C(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C10H18O5/c1-5(2)3-8-6(11)4-7(12)9(15-8)10(13)14/h5-9,11-12H,3-4H2,1-2H3,(H,13,14)/t6-,7+,8+,9+/m1/s1
InChIKeyHNKJZVCPHCYJIC-XGEHTFHBSA-N
XLogP-0.00
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S,5R,6S)-3,5-dihydroxy-6-methyloxane-2-carboxylic acid
CID 167291493
6-(2-methylpropyl)oxane-2,4,5-triol
CID 20758150
3-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylic acid
CID 14331766
2-methyl-1-[3,4,5-trihydroxy-6-(2-methylpropyl)oxan-2-yl]propan-1-one
CID 59169153
(2S,3R)-3-(5-methylhexyl)oxirane-2-carboxylic acid
CID 175916097
trans-(1S,2R)-2-(2-methylpropyl)cyclopropane-1-carboxylic acid
CID 94420067
(2S,3R,4S,5R)-2-(2-methylpropyl)oxane-3,4,5-triol
CID 70507894
(3S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylic acid
CID 137395580
(3S)-4,5-dihydroxy-6-(2-hydroxypropan-2-yl)-3-(2-methylpropoxy)oxane-2-carboxylic acid
CID 145011329
2-(2-methylpropyl)-1,3-dioxolane-4-carboxylic acid
CID 115094695
2-hydroxy-6-(2-methylpropyl)cyclohexane-1-carboxylic acid
CID 174925747
(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylic acid
CID 101368145

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R,6S)-3,5-dihydroxy-6-(2-methylpropyl)oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,5R,6S)-3,5-dihydroxy-6-(2-methylpropyl)oxane-2-carboxylic acid (CID 155324894) is (2S,3S,5R,6S)-3,5-dihydroxy-6-(2-methylpropyl)oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,5R,6S)-3,5-dihydroxy-6-(2-methylpropyl)oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,5R,6S)-3,5-dihydroxy-6-(2-methylpropyl)oxane-2-carboxylic acid is CC(C)C[C@@H]1O[C@H](C(=O)O)[C@@H](O)C[C@H]1O.
What is the InChIKey of (2S,3S,5R,6S)-3,5-dihydroxy-6-(2-methylpropyl)oxane-2-carboxylic acid?
The InChIKey is HNKJZVCPHCYJIC-XGEHTFHBSA-N. The full InChI is InChI=1S/C10H18O5/c1-5(2)3-8-6(11)4-7(12)9(15-8)10(13)14/h5-9,11-12H,3-4H2,1-2H3,(H,13,14)/t6-,7+,8+,9+/m1/s1.
What are the key properties of (2S,3S,5R,6S)-3,5-dihydroxy-6-(2-methylpropyl)oxane-2-carboxylic acid?
(2S,3S,5R,6S)-3,5-dihydroxy-6-(2-methylpropyl)oxane-2-carboxylic acid has a molecular weight of 218.25 g/mol, XLogP of -0.00, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R,6S)-3,5-dihydroxy-6-(2-methylpropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 155324894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).