propan-2-yl (3S,4S,6R)-6-[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

C15H26O12 — CID 156621578

IUPACpropan-2-yl (3S,4S,6R)-6-[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCC(C)OC(=O)C1O[C@H](O[C@]2(CO)O[C@H](CO)C(O)[C@H]2O)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H26O12/c1-5(2)24-13(23)11-9(20)8(19)10(21)14(25-11)27-15(4-17)12(22)7(18)6(3-16)26-15/h5-12,14,16-22H,3-4H2,1-2H3/t6-,7?,8+,9+,10?,11?,12-,14-,15+/m1/s1
InChIKeyXWSWMOHSMFNXBG-ACEXFSLJSA-N
MW398.36 g/mol
LogP-4.44
Rot. Bonds6

About propan-2-yl (3S,4S,6R)-6-[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

propan-2-yl (3S,4S,6R)-6-[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 156621578) has the molecular formula C15H26O12 and a molecular weight of 398.36 g/mol. Its IUPAC name is propan-2-yl (3S,4S,6R)-6-[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S,4S,6R)-6-[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID156621578
Molecular FormulaC15H26O12
Molecular Weight398.36 g/mol
Exact Mass398.14
IUPAC Namepropan-2-yl (3S,4S,6R)-6-[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCC(C)OC(=O)C1O[C@H](O[C@]2(CO)O[C@H](CO)C(O)[C@H]2O)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H26O12/c1-5(2)24-13(23)11-9(20)8(19)10(21)14(25-11)27-15(4-17)12(22)7(18)6(3-16)26-15/h5-12,14,16-22H,3-4H2,1-2H3/t6-,7?,8+,9+,10?,11?,12-,14-,15+/m1/s1
InChIKeyXWSWMOHSMFNXBG-ACEXFSLJSA-N
XLogP-4.44
TPSA195.60 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500398.36
LogP ≤ 5-4.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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Related Compounds

(2S,3S,4S,5R,6S)-6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxane-2,3,4,5-tetrol
CID 163199414
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 173264286
2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 170923599
(3R,4S,5R,6R)-2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 6326101
(3S,4R,5R,6S)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 156614239
(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 94011386
3-[(2R,3S,4S,5R,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-3-hydroxy-2-methylpropanoic acid
CID 141229028
(2R,4S,5S)-2-[(2S,3R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-methyloxane-3,4,5-triol
CID 71024599
[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate
CID 23304501
(2R,5S)-2-[(2S,4R,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(propan-2-yloxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70839901
(2R,5S)-2-[(2S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(propan-2-yloxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70795740
(3S,5S)-2-[(2S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(propan-2-yloxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71017103

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S,4S,6R)-6-[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of propan-2-yl (3S,4S,6R)-6-[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (CID 156621578) is propan-2-yl (3S,4S,6R)-6-[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for propan-2-yl (3S,4S,6R)-6-[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for propan-2-yl (3S,4S,6R)-6-[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is CC(C)OC(=O)C1O[C@H](O[C@]2(CO)O[C@H](CO)C(O)[C@H]2O)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of propan-2-yl (3S,4S,6R)-6-[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is XWSWMOHSMFNXBG-ACEXFSLJSA-N. The full InChI is InChI=1S/C15H26O12/c1-5(2)24-13(23)11-9(20)8(19)10(21)14(25-11)27-15(4-17)12(22)7(18)6(3-16)26-15/h5-12,14,16-22H,3-4H2,1-2H3/t6-,7?,8+,9+,10?,11?,12-,14-,15+/m1/s1.
What are the key properties of propan-2-yl (3S,4S,6R)-6-[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?
propan-2-yl (3S,4S,6R)-6-[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 398.36 g/mol, XLogP of -4.44, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S,4S,6R)-6-[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 156621578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).