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

C18H26O7 — CID 71751823

IUPAC(2S,3S,4S,5R,6S)-6-[2,6-di(propan-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(C)c1cccc(C(C)C)c1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H26O7/c1-8(2)10-6-5-7-11(9(3)4)15(10)24-18-14(21)12(19)13(20)16(25-18)17(22)23/h5-9,12-14,16,18-21H,1-4H3,(H,22,23)/t12-,13-,14+,16-,18+/m0/s1
InChIKeyJZSJIASBMOIIKI-RUKPJNHUSA-N
MW354.40 g/mol
LogP1.20
Rot. Bonds5

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

(2S,3S,4S,5R,6S)-6-[2,6-di(propan-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 71751823) has the molecular formula C18H26O7 and a molecular weight of 354.40 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2,6-di(propan-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[2,6-di(propan-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID71751823
Molecular FormulaC18H26O7
Molecular Weight354.40 g/mol
Exact Mass354.17
IUPAC Name(2S,3S,4S,5R,6S)-6-[2,6-di(propan-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(C)c1cccc(C(C)C)c1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H26O7/c1-8(2)10-6-5-7-11(9(3)4)15(10)24-18-14(21)12(19)13(20)16(25-18)17(22)23/h5-9,12-14,16,18-21H,1-4H3,(H,22,23)/t12-,13-,14+,16-,18+/m0/s1
InChIKeyJZSJIASBMOIIKI-RUKPJNHUSA-N
XLogP1.20
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[2,6-di(propan-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[2,6-di(propan-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 71751823) is (2S,3S,4S,5R,6S)-6-[2,6-di(propan-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[2,6-di(propan-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2,6-di(propan-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(C)c1cccc(C(C)C)c1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[2,6-di(propan-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is JZSJIASBMOIIKI-RUKPJNHUSA-N. The full InChI is InChI=1S/C18H26O7/c1-8(2)10-6-5-7-11(9(3)4)15(10)24-18-14(21)12(19)13(20)16(25-18)17(22)23/h5-9,12-14,16,18-21H,1-4H3,(H,22,23)/t12-,13-,14+,16-,18+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[2,6-di(propan-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[2,6-di(propan-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 354.40 g/mol, XLogP of 1.20, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[2,6-di(propan-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 71751823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).