(3R,4S,5S,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2,6-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid

C18H26O8 — CID 126968732

IUPAC(3R,4S,5S,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2,6-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid
SMILESCC(C)c1cc(O)cc(C(C)C)c1O[C@@H]1OC(C(=O)O)[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H26O8/c1-7(2)10-5-9(19)6-11(8(3)4)15(10)25-18-14(22)12(20)13(21)16(26-18)17(23)24/h5-8,12-14,16,18-22H,1-4H3,(H,23,24)/t12-,13+,14-,16?,18+/m0/s1
InChIKeyOCSNDZGMSQTRGL-JQFUPGQLSA-N
MW370.40 g/mol
LogP0.91
Rot. Bonds5

About (3R,4S,5S,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2,6-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid

(3R,4S,5S,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2,6-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid (PubChem CID 126968732) has the molecular formula C18H26O8 and a molecular weight of 370.40 g/mol. Its IUPAC name is (3R,4S,5S,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2,6-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(3R,4S,5S,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2,6-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid
PubChem CID126968732
Molecular FormulaC18H26O8
Molecular Weight370.40 g/mol
Exact Mass370.16
IUPAC Name(3R,4S,5S,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2,6-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid
SMILESCC(C)c1cc(O)cc(C(C)C)c1O[C@@H]1OC(C(=O)O)[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H26O8/c1-7(2)10-5-9(19)6-11(8(3)4)15(10)25-18-14(22)12(20)13(21)16(26-18)17(23)24/h5-8,12-14,16,18-22H,1-4H3,(H,23,24)/t12-,13+,14-,16?,18+/m0/s1
InChIKeyOCSNDZGMSQTRGL-JQFUPGQLSA-N
XLogP0.91
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 50.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2,6-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid?
The IUPAC name of (3R,4S,5S,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2,6-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid (CID 126968732) is (3R,4S,5S,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2,6-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid.
What is the SMILES notation for (3R,4S,5S,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2,6-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid?
The canonical SMILES for (3R,4S,5S,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2,6-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid is CC(C)c1cc(O)cc(C(C)C)c1O[C@@H]1OC(C(=O)O)[C@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5S,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2,6-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid?
The InChIKey is OCSNDZGMSQTRGL-JQFUPGQLSA-N. The full InChI is InChI=1S/C18H26O8/c1-7(2)10-5-9(19)6-11(8(3)4)15(10)25-18-14(22)12(20)13(21)16(26-18)17(23)24/h5-8,12-14,16,18-22H,1-4H3,(H,23,24)/t12-,13+,14-,16?,18+/m0/s1.
What are the key properties of (3R,4S,5S,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2,6-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid?
(3R,4S,5S,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2,6-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid has a molecular weight of 370.40 g/mol, XLogP of 0.91, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2,6-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 126968732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).