2-(hydroxymethyl)-6-(1,4,5-trihydroxy-6-methoxy-2,6-dimethylheptan-3-yl)oxyoxane-3,4,5-triol

C16H32O10 — CID 155305676

IUPAC2-(hydroxymethyl)-6-(1,4,5-trihydroxy-6-methoxy-2,6-dimethylheptan-3-yl)oxyoxane-3,4,5-triol
SMILESCOC(C)(C)C(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(C)CO
InChIInChI=1S/C16H32O10/c1-7(5-17)13(12(22)14(23)16(2,3)24-4)26-15-11(21)10(20)9(19)8(6-18)25-15/h7-15,17-23H,5-6H2,1-4H3
InChIKeyMMLRSVGKWDZTAD-UHFFFAOYSA-N
MW384.42 g/mol
LogP-3.05
Rot. Bonds9

About 2-(hydroxymethyl)-6-(1,4,5-trihydroxy-6-methoxy-2,6-dimethylheptan-3-yl)oxyoxane-3,4,5-triol

2-(hydroxymethyl)-6-(1,4,5-trihydroxy-6-methoxy-2,6-dimethylheptan-3-yl)oxyoxane-3,4,5-triol (PubChem CID 155305676) has the molecular formula C16H32O10 and a molecular weight of 384.42 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-(1,4,5-trihydroxy-6-methoxy-2,6-dimethylheptan-3-yl)oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-(1,4,5-trihydroxy-6-methoxy-2,6-dimethylheptan-3-yl)oxyoxane-3,4,5-triol
PubChem CID155305676
Molecular FormulaC16H32O10
Molecular Weight384.42 g/mol
Exact Mass384.20
IUPAC Name2-(hydroxymethyl)-6-(1,4,5-trihydroxy-6-methoxy-2,6-dimethylheptan-3-yl)oxyoxane-3,4,5-triol
SMILESCOC(C)(C)C(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(C)CO
InChIInChI=1S/C16H32O10/c1-7(5-17)13(12(22)14(23)16(2,3)24-4)26-15-11(21)10(20)9(19)8(6-18)25-15/h7-15,17-23H,5-6H2,1-4H3
InChIKeyMMLRSVGKWDZTAD-UHFFFAOYSA-N
XLogP-3.05
TPSA169.30 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.42
LogP ≤ 5-3.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(1,2,4-trihydroxypentan-3-yloxy)oxane-3,4,5-triol
CID 18639325
(2R,3S,4R,5S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol
CID 147102507
(2R,3S,4R,5S)-7,7-dimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctane-1,2,3,5-tetrol
CID 58201976
(2S,4R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentane-1,2,4,5-tetrol
CID 121434245
(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
2-(hydroxymethyl)-6-(1,2,5-trihydroxy-4-methoxypentan-3-yl)oxyoxane-3,4,5-triol
CID 67472765
(3S,4S)-2-(hydroxymethyl)-6-(1-hydroxypropan-2-yloxy)oxane-3,4,5-triol
CID 163764243
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 54363528
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 57310038
(3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 59515148

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-(1,4,5-trihydroxy-6-methoxy-2,6-dimethylheptan-3-yl)oxyoxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-(1,4,5-trihydroxy-6-methoxy-2,6-dimethylheptan-3-yl)oxyoxane-3,4,5-triol (CID 155305676) is 2-(hydroxymethyl)-6-(1,4,5-trihydroxy-6-methoxy-2,6-dimethylheptan-3-yl)oxyoxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-(1,4,5-trihydroxy-6-methoxy-2,6-dimethylheptan-3-yl)oxyoxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-(1,4,5-trihydroxy-6-methoxy-2,6-dimethylheptan-3-yl)oxyoxane-3,4,5-triol is COC(C)(C)C(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(C)CO.
What is the InChIKey of 2-(hydroxymethyl)-6-(1,4,5-trihydroxy-6-methoxy-2,6-dimethylheptan-3-yl)oxyoxane-3,4,5-triol?
The InChIKey is MMLRSVGKWDZTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O10/c1-7(5-17)13(12(22)14(23)16(2,3)24-4)26-15-11(21)10(20)9(19)8(6-18)25-15/h7-15,17-23H,5-6H2,1-4H3.
What are the key properties of 2-(hydroxymethyl)-6-(1,4,5-trihydroxy-6-methoxy-2,6-dimethylheptan-3-yl)oxyoxane-3,4,5-triol?
2-(hydroxymethyl)-6-(1,4,5-trihydroxy-6-methoxy-2,6-dimethylheptan-3-yl)oxyoxane-3,4,5-triol has a molecular weight of 384.42 g/mol, XLogP of -3.05, 9 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-(1,4,5-trihydroxy-6-methoxy-2,6-dimethylheptan-3-yl)oxyoxane-3,4,5-triol is sourced from PubChem (CID 155305676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).