[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxo-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexan-2-yl] acetate

C14H24O11 — CID 162456893

IUPAC[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxo-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexan-2-yl] acetate
SMILESCC(=O)O[C@@H](C(=O)C1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C14H24O11/c1-4-7(18)9(20)11(22)13(24-4)12(23)14(25-5(2)16)10(21)8(19)6(17)3-15/h4,6-11,13-15,17-22H,3H2,1-2H3/t4-,6+,7-,8-,9+,10-,11+,13?,14+/m0/s1
InChIKeyWRHHGUHIZQRUNS-CZWNZXGDSA-N
MW368.34 g/mol
LogP-4.57
Rot. Bonds7

About [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxo-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexan-2-yl] acetate

[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxo-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexan-2-yl] acetate (PubChem CID 162456893) has the molecular formula C14H24O11 and a molecular weight of 368.34 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxo-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxo-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexan-2-yl] acetate
PubChem CID162456893
Molecular FormulaC14H24O11
Molecular Weight368.34 g/mol
Exact Mass368.13
IUPAC Name[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxo-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexan-2-yl] acetate
SMILESCC(=O)O[C@@H](C(=O)C1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C14H24O11/c1-4-7(18)9(20)11(22)13(24-4)12(23)14(25-5(2)16)10(21)8(19)6(17)3-15/h4,6-11,13-15,17-22H,3H2,1-2H3/t4-,6+,7-,8-,9+,10-,11+,13?,14+/m0/s1
InChIKeyWRHHGUHIZQRUNS-CZWNZXGDSA-N
XLogP-4.57
TPSA194.21 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500368.34
LogP ≤ 5-4.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxo-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexan-2-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexan-1-one
CID 54235326
(2R,3S,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]pentan-1-one
CID 91216486
(2R,3S,4R,5R)-2-acetyloxy-3,4,5,6-tetrahydroxyhexanoic acid
CID 25051954
ethyl (2R,3S,4R,5R)-2-acetyloxy-3,4,5,6-tetrahydroxyhexanoate
CID 118665846
(2R,3S,4S,5S)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexane-1,2,3,4,6-pentol
CID 91862601
1-[(3S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone
CID 89099381
N-[4,5,6-trihydroxy-1-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexan-2-yl]acetamide
CID 53431984
bis(cyclohexane-1,2,3,4,5,6-hexol);hexane-1,2,3,4,5,6-hexol
CID 159403758
(2R,3R,4R)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,4,5-tetrahydroxypentan-1-one
CID 69295078
[(2R,3S,4R,5S)-3-acetyloxy-1,4,5,6-tetrahydroxyhexan-2-yl] acetate
CID 102116238
(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
CID 54302978
(3R,5R,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
CID 91138099

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxo-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexan-2-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxo-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexan-2-yl] acetate (CID 162456893) is [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxo-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexan-2-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxo-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexan-2-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxo-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexan-2-yl] acetate is CC(=O)O[C@@H](C(=O)C1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxo-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexan-2-yl] acetate?
The InChIKey is WRHHGUHIZQRUNS-CZWNZXGDSA-N. The full InChI is InChI=1S/C14H24O11/c1-4-7(18)9(20)11(22)13(24-4)12(23)14(25-5(2)16)10(21)8(19)6(17)3-15/h4,6-11,13-15,17-22H,3H2,1-2H3/t4-,6+,7-,8-,9+,10-,11+,13?,14+/m0/s1.
What are the key properties of [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxo-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexan-2-yl] acetate?
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxo-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexan-2-yl] acetate has a molecular weight of 368.34 g/mol, XLogP of -4.57, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxo-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexan-2-yl] acetate is sourced from PubChem (CID 162456893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).