ethyl 2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate

C14H26O12 — CID 174482018

IUPACethyl 2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate
SMILESCCOC(=O)C(O)C(O)C(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)CO
InChIInChI=1S/C14H26O12/c1-2-24-13(23)10(21)9(20)12(5(17)3-15)26-14-11(22)8(19)7(18)6(4-16)25-14/h5-12,14-22H,2-4H2,1H3/t5?,6-,7-,8+,9?,10?,11-,12?,14-/m1/s1
InChIKeyZJJYSQYDTLEEON-PCJFZUEYSA-N
MW386.35 g/mol
LogP-5.19
Rot. Bonds9

About ethyl 2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate

ethyl 2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate (PubChem CID 174482018) has the molecular formula C14H26O12 and a molecular weight of 386.35 g/mol. Its IUPAC name is ethyl 2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate.

Molecular Properties

Compound Nameethyl 2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate
PubChem CID174482018
Molecular FormulaC14H26O12
Molecular Weight386.35 g/mol
Exact Mass386.14
IUPAC Nameethyl 2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate
SMILESCCOC(=O)C(O)C(O)C(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)CO
InChIInChI=1S/C14H26O12/c1-2-24-13(23)10(21)9(20)12(5(17)3-15)26-14-11(22)8(19)7(18)6(4-16)25-14/h5-12,14-22H,2-4H2,1H3/t5?,6-,7-,8+,9?,10?,11-,12?,14-/m1/s1
InChIKeyZJJYSQYDTLEEON-PCJFZUEYSA-N
XLogP-5.19
TPSA206.60 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500386.35
LogP ≤ 5-5.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze ethyl 2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate with MolForge

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Related Compounds

(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 139626132
(2S,3R,4S,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 134715556
2,3,5,6-tetrahydroxy-4-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 45107579
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 90472389
N-butyl-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 59715556
(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 59476548
(2S,3R,4R,5S)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 97050132
(3S,4R)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 59574112
N-dodecyl-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 85323955
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-nonadecyl-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 176616141
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-tetradecyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 102021980
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-(2-hydroxyethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 101015734

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate?
The IUPAC name of ethyl 2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate (CID 174482018) is ethyl 2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate.
What is the SMILES notation for ethyl 2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate?
The canonical SMILES for ethyl 2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate is CCOC(=O)C(O)C(O)C(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)CO.
What is the InChIKey of ethyl 2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate?
The InChIKey is ZJJYSQYDTLEEON-PCJFZUEYSA-N. The full InChI is InChI=1S/C14H26O12/c1-2-24-13(23)10(21)9(20)12(5(17)3-15)26-14-11(22)8(19)7(18)6(4-16)25-14/h5-12,14-22H,2-4H2,1H3/t5?,6-,7-,8+,9?,10?,11-,12?,14-/m1/s1.
What are the key properties of ethyl 2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate?
ethyl 2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate has a molecular weight of 386.35 g/mol, XLogP of -5.19, 9 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate is sourced from PubChem (CID 174482018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).