(2S,3R,4S,5R,6R)-6-(4-dodecoxybutoxymethyl)oxane-2,3,4,5-tetrol

C22H44O7 — CID 71653726

IUPAC(2S,3R,4S,5R,6R)-6-(4-dodecoxybutoxymethyl)oxane-2,3,4,5-tetrol
SMILESCCCCCCCCCCCCOCCCCOC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H44O7/c1-2-3-4-5-6-7-8-9-10-11-14-27-15-12-13-16-28-17-18-19(23)20(24)21(25)22(26)29-18/h18-26H,2-17H2,1H3/t18-,19+,20+,21-,22+/m1/s1
InChIKeyASXIBSWOEMELLC-CTWRKMMKSA-N
MW420.59 g/mol
LogP2.52
Rot. Bonds18

About (2S,3R,4S,5R,6R)-6-(4-dodecoxybutoxymethyl)oxane-2,3,4,5-tetrol

(2S,3R,4S,5R,6R)-6-(4-dodecoxybutoxymethyl)oxane-2,3,4,5-tetrol (PubChem CID 71653726) has the molecular formula C22H44O7 and a molecular weight of 420.59 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-6-(4-dodecoxybutoxymethyl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-6-(4-dodecoxybutoxymethyl)oxane-2,3,4,5-tetrol
PubChem CID71653726
Molecular FormulaC22H44O7
Molecular Weight420.59 g/mol
Exact Mass420.31
IUPAC Name(2S,3R,4S,5R,6R)-6-(4-dodecoxybutoxymethyl)oxane-2,3,4,5-tetrol
SMILESCCCCCCCCCCCCOCCCCOC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H44O7/c1-2-3-4-5-6-7-8-9-10-11-14-27-15-12-13-16-28-17-18-19(23)20(24)21(25)22(26)29-18/h18-26H,2-17H2,1H3/t18-,19+,20+,21-,22+/m1/s1
InChIKeyASXIBSWOEMELLC-CTWRKMMKSA-N
XLogP2.52
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4S,5R,6R)-6-(heptoxymethyl)oxane-2,3,4,5-tetrol
CID 102096103
(2R,3S,4S,5S)-2-(hydroxymethyl)-5-(octoxymethyl)oxolane-3,4-diol
CID 22213643
(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-(hexadecoxymethoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
CID 175685399
[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octanoate
CID 101360009
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dodecanoate
CID 10193765
4-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]butane-1-sulfonic acid
CID 155641941
(2R,3S,4S,5R,6S)-2-(2-hydroxyethoxymethyl)-6-octoxyoxane-3,4,5-triol
CID 66765447
(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-(2-hexadecoxyethoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69103773
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexanoate
CID 102094451
[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl tetradecanoate
CID 118561897
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxyoctanoate
CID 10805778
(2R,3S,4R)-6-pentoxy-2-(pentoxymethyl)oxane-3,4-diol
CID 121434694

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-6-(4-dodecoxybutoxymethyl)oxane-2,3,4,5-tetrol?
The IUPAC name of (2S,3R,4S,5R,6R)-6-(4-dodecoxybutoxymethyl)oxane-2,3,4,5-tetrol (CID 71653726) is (2S,3R,4S,5R,6R)-6-(4-dodecoxybutoxymethyl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-6-(4-dodecoxybutoxymethyl)oxane-2,3,4,5-tetrol?
The canonical SMILES for (2S,3R,4S,5R,6R)-6-(4-dodecoxybutoxymethyl)oxane-2,3,4,5-tetrol is CCCCCCCCCCCCOCCCCOC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6R)-6-(4-dodecoxybutoxymethyl)oxane-2,3,4,5-tetrol?
The InChIKey is ASXIBSWOEMELLC-CTWRKMMKSA-N. The full InChI is InChI=1S/C22H44O7/c1-2-3-4-5-6-7-8-9-10-11-14-27-15-12-13-16-28-17-18-19(23)20(24)21(25)22(26)29-18/h18-26H,2-17H2,1H3/t18-,19+,20+,21-,22+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-6-(4-dodecoxybutoxymethyl)oxane-2,3,4,5-tetrol?
(2S,3R,4S,5R,6R)-6-(4-dodecoxybutoxymethyl)oxane-2,3,4,5-tetrol has a molecular weight of 420.59 g/mol, XLogP of 2.52, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-6-(4-dodecoxybutoxymethyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 71653726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).