(2R,3S,4R,5S,6R,7S)-2-(hydroxymethyl)-7-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxepane-3,4,5,6-tetrol

C14H26O12 — CID 25194280

IUPAC(2R,3S,4R,5S,6R,7S)-2-(hydroxymethyl)-7-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxepane-3,4,5,6-tetrol
SMILESCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H26O12/c1-23-13-11(21)9(19)7(17)5(26-13)3-24-14-12(22)10(20)8(18)6(16)4(2-15)25-14/h4-22H,2-3H2,1H3/t4-,5-,6-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1
InChIKeyPHHFKLHTBVKKBJ-VAHWXTJUSA-N
MW386.35 g/mol
LogP-5.38
Rot. Bonds5

About (2R,3S,4R,5S,6R,7S)-2-(hydroxymethyl)-7-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxepane-3,4,5,6-tetrol

(2R,3S,4R,5S,6R,7S)-2-(hydroxymethyl)-7-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxepane-3,4,5,6-tetrol (PubChem CID 25194280) has the molecular formula C14H26O12 and a molecular weight of 386.35 g/mol. Its IUPAC name is (2R,3S,4R,5S,6R,7S)-2-(hydroxymethyl)-7-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxepane-3,4,5,6-tetrol.

Molecular Properties

Compound Name(2R,3S,4R,5S,6R,7S)-2-(hydroxymethyl)-7-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxepane-3,4,5,6-tetrol
PubChem CID25194280
Molecular FormulaC14H26O12
Molecular Weight386.35 g/mol
Exact Mass386.14
IUPAC Name(2R,3S,4R,5S,6R,7S)-2-(hydroxymethyl)-7-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxepane-3,4,5,6-tetrol
SMILESCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H26O12/c1-23-13-11(21)9(19)7(17)5(26-13)3-24-14-12(22)10(20)8(18)6(16)4(2-15)25-14/h4-22H,2-3H2,1H3/t4-,5-,6-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1
InChIKeyPHHFKLHTBVKKBJ-VAHWXTJUSA-N
XLogP-5.38
TPSA198.76 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500386.35
LogP ≤ 5-5.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze (2R,3S,4R,5S,6R,7S)-2-(hydroxymethyl)-7-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxepane-3,4,5,6-tetrol with MolForge

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Related Compounds

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 10926361
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 162937440
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 101094442
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 101155404
2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;methane;2-methyl-6-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methoxy]oxane-3,4,5-triol
CID 159395311
(2R,4S,5S)-2-[[(3R,4S,6R)-6-[(2S,4S,5R)-2-[(2R,4S,5R)-2-[(3R,4S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,5-dihydroxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89270931
(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 5288759
(3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 132769952
(2R,3R,4S,5R,6R)-2-(hydroxy(113C)methyl)-6-methoxy(2,3-13C2)oxane-3,4,5-triol
CID 101247773
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 160867169
(2R,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89334759
(2S,3S,4R,5R,6S,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 90760723

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6R,7S)-2-(hydroxymethyl)-7-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxepane-3,4,5,6-tetrol?
The IUPAC name of (2R,3S,4R,5S,6R,7S)-2-(hydroxymethyl)-7-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxepane-3,4,5,6-tetrol (CID 25194280) is (2R,3S,4R,5S,6R,7S)-2-(hydroxymethyl)-7-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxepane-3,4,5,6-tetrol.
What is the SMILES notation for (2R,3S,4R,5S,6R,7S)-2-(hydroxymethyl)-7-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxepane-3,4,5,6-tetrol?
The canonical SMILES for (2R,3S,4R,5S,6R,7S)-2-(hydroxymethyl)-7-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxepane-3,4,5,6-tetrol is CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5S,6R,7S)-2-(hydroxymethyl)-7-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxepane-3,4,5,6-tetrol?
The InChIKey is PHHFKLHTBVKKBJ-VAHWXTJUSA-N. The full InChI is InChI=1S/C14H26O12/c1-23-13-11(21)9(19)7(17)5(26-13)3-24-14-12(22)10(20)8(18)6(16)4(2-15)25-14/h4-22H,2-3H2,1H3/t4-,5-,6-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1.
What are the key properties of (2R,3S,4R,5S,6R,7S)-2-(hydroxymethyl)-7-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxepane-3,4,5,6-tetrol?
(2R,3S,4R,5S,6R,7S)-2-(hydroxymethyl)-7-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxepane-3,4,5,6-tetrol has a molecular weight of 386.35 g/mol, XLogP of -5.38, 5 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6R,7S)-2-(hydroxymethyl)-7-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxepane-3,4,5,6-tetrol is sourced from PubChem (CID 25194280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).