6-tert-butyl-3-[1-[1-carboxy-3-hydroxy-2-(2-methylbutan-2-yloxy)butoxy]-2-hydroxypropoxy]-4,5-dihydroxyoxane-2-carboxylic acid

C23H42O12 — CID 126607551

IUPAC6-tert-butyl-3-[1-[1-carboxy-3-hydroxy-2-(2-methylbutan-2-yloxy)butoxy]-2-hydroxypropoxy]-4,5-dihydroxyoxane-2-carboxylic acid
SMILESCCC(C)(C)OC(C(C)O)C(OC(OC1C(C(=O)O)OC(C(C)(C)C)C(O)C1O)C(C)O)C(=O)O
InChIInChI=1S/C23H42O12/c1-9-23(7,8)35-14(10(2)24)16(19(28)29)34-21(11(3)25)33-15-12(26)13(27)18(22(4,5)6)32-17(15)20(30)31/h10-18,21,24-27H,9H2,1-8H3,(H,28,29)(H,30,31)
InChIKeyDZIGAZNXBAPICU-UHFFFAOYSA-N
MW510.58 g/mol
LogP0.12
Rot. Bonds12

About 6-tert-butyl-3-[1-[1-carboxy-3-hydroxy-2-(2-methylbutan-2-yloxy)butoxy]-2-hydroxypropoxy]-4,5-dihydroxyoxane-2-carboxylic acid

6-tert-butyl-3-[1-[1-carboxy-3-hydroxy-2-(2-methylbutan-2-yloxy)butoxy]-2-hydroxypropoxy]-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 126607551) has the molecular formula C23H42O12 and a molecular weight of 510.58 g/mol. Its IUPAC name is 6-tert-butyl-3-[1-[1-carboxy-3-hydroxy-2-(2-methylbutan-2-yloxy)butoxy]-2-hydroxypropoxy]-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-tert-butyl-3-[1-[1-carboxy-3-hydroxy-2-(2-methylbutan-2-yloxy)butoxy]-2-hydroxypropoxy]-4,5-dihydroxyoxane-2-carboxylic acid
PubChem CID126607551
Molecular FormulaC23H42O12
Molecular Weight510.58 g/mol
Exact Mass510.27
IUPAC Name6-tert-butyl-3-[1-[1-carboxy-3-hydroxy-2-(2-methylbutan-2-yloxy)butoxy]-2-hydroxypropoxy]-4,5-dihydroxyoxane-2-carboxylic acid
SMILESCCC(C)(C)OC(C(C)O)C(OC(OC1C(C(=O)O)OC(C(C)(C)C)C(O)C1O)C(C)O)C(=O)O
InChIInChI=1S/C23H42O12/c1-9-23(7,8)35-14(10(2)24)16(19(28)29)34-21(11(3)25)33-15-12(26)13(27)18(22(4,5)6)32-17(15)20(30)31/h10-18,21,24-27H,9H2,1-8H3,(H,28,29)(H,30,31)
InChIKeyDZIGAZNXBAPICU-UHFFFAOYSA-N
XLogP0.12
TPSA192.44 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.58
LogP ≤ 50.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 6-tert-butyl-3-[1-[1-carboxy-3-hydroxy-2-(2-methylbutan-2-yloxy)butoxy]-2-hydroxypropoxy]-4,5-dihydroxyoxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4R,5S,6R)-4,5-dihydroxy-6-(2-methoxypropan-2-yl)-3-propan-2-yloxyoxane-2-carboxylic acid
CID 155296683
(3S)-4,5-dihydroxy-6-(2-hydroxypropan-2-yl)-3-(2-methylpropoxy)oxane-2-carboxylic acid
CID 145011329
(3S,6R)-6-[(3S,6R)-2-carboxy-6-[1-carboxy-3,5-dihydroxy-1-(1-propan-2-yloxyethoxy)pentan-2-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3-[(2R,5S)-6-carboxy-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 174009070
(2S,3S,4R,5S)-4,5-dihydroxy-3,6-di(propan-2-yloxy)oxane-2-carboxylic acid;4,5-dihydroxy-3,6-di(propan-2-yloxy)oxane-2-carboxylic acid
CID 158242237
(2S,3S,4R,5S,6R)-3-(2,3-dimethylbutan-2-yloxy)-4,5-dihydroxy-6-[2-(methylsulfanylmethoxy)propan-2-yl]oxane-2-carboxylic acid
CID 139441892
4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]-6-propan-2-yloxyoxane-2-carboxylic acid
CID 155235961
2-tert-butyl-6-ethyloxane-3,4,5-triol;6-(2-methylpropyl)oxane-2,3,4,5-tetrol
CID 159661133
(5S,6S)-6-(hydroxymethyl)-5-[(1S,2S)-2-hydroxy-1-[(3R)-1,3,4-trihydroxybutan-2-yl]oxypropoxy]oxane-2,3,4-triol
CID 90347071
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-6-tert-butyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 170688493
6-tert-butyl-3,4,5-trihydroxyoxane-2-carboxylic acid;2,3-ditert-butyl-4,5,6-trihydroxycyclohexane-1-carboxylic acid
CID 164983377
(3S,4R,5R,6S)-2-tert-butyl-6-ethyloxane-3,4,5-triol
CID 70862657
(3S)-3,4,5-trihydroxy-6-(2-hydroxypropan-2-yl)oxane-2-carboxylic acid
CID 167018981

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[1-[1-carboxy-3-hydroxy-2-(2-methylbutan-2-yloxy)butoxy]-2-hydroxypropoxy]-4,5-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-tert-butyl-3-[1-[1-carboxy-3-hydroxy-2-(2-methylbutan-2-yloxy)butoxy]-2-hydroxypropoxy]-4,5-dihydroxyoxane-2-carboxylic acid (CID 126607551) is 6-tert-butyl-3-[1-[1-carboxy-3-hydroxy-2-(2-methylbutan-2-yloxy)butoxy]-2-hydroxypropoxy]-4,5-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-tert-butyl-3-[1-[1-carboxy-3-hydroxy-2-(2-methylbutan-2-yloxy)butoxy]-2-hydroxypropoxy]-4,5-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-tert-butyl-3-[1-[1-carboxy-3-hydroxy-2-(2-methylbutan-2-yloxy)butoxy]-2-hydroxypropoxy]-4,5-dihydroxyoxane-2-carboxylic acid is CCC(C)(C)OC(C(C)O)C(OC(OC1C(C(=O)O)OC(C(C)(C)C)C(O)C1O)C(C)O)C(=O)O.
What is the InChIKey of 6-tert-butyl-3-[1-[1-carboxy-3-hydroxy-2-(2-methylbutan-2-yloxy)butoxy]-2-hydroxypropoxy]-4,5-dihydroxyoxane-2-carboxylic acid?
The InChIKey is DZIGAZNXBAPICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O12/c1-9-23(7,8)35-14(10(2)24)16(19(28)29)34-21(11(3)25)33-15-12(26)13(27)18(22(4,5)6)32-17(15)20(30)31/h10-18,21,24-27H,9H2,1-8H3,(H,28,29)(H,30,31).
What are the key properties of 6-tert-butyl-3-[1-[1-carboxy-3-hydroxy-2-(2-methylbutan-2-yloxy)butoxy]-2-hydroxypropoxy]-4,5-dihydroxyoxane-2-carboxylic acid?
6-tert-butyl-3-[1-[1-carboxy-3-hydroxy-2-(2-methylbutan-2-yloxy)butoxy]-2-hydroxypropoxy]-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 510.58 g/mol, XLogP of 0.12, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[1-[1-carboxy-3-hydroxy-2-(2-methylbutan-2-yloxy)butoxy]-2-hydroxypropoxy]-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 126607551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).