(5R)-5-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,2,4,4-tetramethylhexanoic acid

C16H30O6 — CID 174153145

IUPAC(5R)-5-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,2,4,4-tetramethylhexanoic acid
SMILESCC1O[C@@H](O[C@H](C)C(C)(C)CC(C)(C)C(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C16H30O6/c1-9-11(17)7-12(18)13(21-9)22-10(2)15(3,4)8-16(5,6)14(19)20/h9-13,17-18H,7-8H2,1-6H3,(H,19,20)/t9?,10-,11-,12+,13+/m1/s1
InChIKeyVJSHQWQTYKCLSW-AVCYUNSRSA-N
MW318.41 g/mol
LogP1.78
Rot. Bonds6

About (5R)-5-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,2,4,4-tetramethylhexanoic acid

(5R)-5-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,2,4,4-tetramethylhexanoic acid (PubChem CID 174153145) has the molecular formula C16H30O6 and a molecular weight of 318.41 g/mol. Its IUPAC name is (5R)-5-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,2,4,4-tetramethylhexanoic acid.

Molecular Properties

Compound Name(5R)-5-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,2,4,4-tetramethylhexanoic acid
PubChem CID174153145
Molecular FormulaC16H30O6
Molecular Weight318.41 g/mol
Exact Mass318.20
IUPAC Name(5R)-5-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,2,4,4-tetramethylhexanoic acid
SMILESCC1O[C@@H](O[C@H](C)C(C)(C)CC(C)(C)C(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C16H30O6/c1-9-11(17)7-12(18)13(21-9)22-10(2)15(3,4)8-16(5,6)14(19)20/h9-13,17-18H,7-8H2,1-6H3,(H,19,20)/t9?,10-,11-,12+,13+/m1/s1
InChIKeyVJSHQWQTYKCLSW-AVCYUNSRSA-N
XLogP1.78
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5R)-5-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,2,4,4-tetramethylhexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutanoic acid
CID 122544007
(2S,3R,5R,6R)-2-methyl-6-propan-2-yloxyoxane-3,5-diol
CID 130917816
(8R)-8-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoic acid
CID 90448377
(10R)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyundecanoic acid
CID 71514784
(20R)-20-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhenicosanoic acid
CID 86289709
tert-butyl (6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyheptanoate
CID 155326872
tert-butyl (3R,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-methylheptanoate
CID 155725482
(E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoic acid
CID 86289656
(7R)-7-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctan-2-one
CID 144528479
tert-butyl (Z,6R)-6-[(3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
CID 155725513
tert-butyl (E,6R)-6-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
CID 174031490
(10R)-10-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,8-dihydroxyundecanoic acid
CID 71261896

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,2,4,4-tetramethylhexanoic acid?
The IUPAC name of (5R)-5-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,2,4,4-tetramethylhexanoic acid (CID 174153145) is (5R)-5-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,2,4,4-tetramethylhexanoic acid.
What is the SMILES notation for (5R)-5-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,2,4,4-tetramethylhexanoic acid?
The canonical SMILES for (5R)-5-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,2,4,4-tetramethylhexanoic acid is CC1O[C@@H](O[C@H](C)C(C)(C)CC(C)(C)C(=O)O)[C@@H](O)C[C@H]1O.
What is the InChIKey of (5R)-5-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,2,4,4-tetramethylhexanoic acid?
The InChIKey is VJSHQWQTYKCLSW-AVCYUNSRSA-N. The full InChI is InChI=1S/C16H30O6/c1-9-11(17)7-12(18)13(21-9)22-10(2)15(3,4)8-16(5,6)14(19)20/h9-13,17-18H,7-8H2,1-6H3,(H,19,20)/t9?,10-,11-,12+,13+/m1/s1.
What are the key properties of (5R)-5-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,2,4,4-tetramethylhexanoic acid?
(5R)-5-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,2,4,4-tetramethylhexanoic acid has a molecular weight of 318.41 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,2,4,4-tetramethylhexanoic acid is sourced from PubChem (CID 174153145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).