4-[(4,5-dihydroxy-3,6-dimethoxyoxan-2-yl)methoxy]butane-1-sulfinic acid

C12H24O8S — CID 164772763

IUPAC4-[(4,5-dihydroxy-3,6-dimethoxyoxan-2-yl)methoxy]butane-1-sulfinic acid
SMILESCOC1OC(COCCCCS(=O)O)C(OC)C(O)C1O
InChIInChI=1S/C12H24O8S/c1-17-11-8(7-19-5-3-4-6-21(15)16)20-12(18-2)10(14)9(11)13/h8-14H,3-7H2,1-2H3,(H,15,16)
InChIKeySEZNBKPADKBWIP-UHFFFAOYSA-N
MW328.38 g/mol
LogP-0.89
Rot. Bonds9

About 4-[(4,5-dihydroxy-3,6-dimethoxyoxan-2-yl)methoxy]butane-1-sulfinic acid

4-[(4,5-dihydroxy-3,6-dimethoxyoxan-2-yl)methoxy]butane-1-sulfinic acid (PubChem CID 164772763) has the molecular formula C12H24O8S and a molecular weight of 328.38 g/mol. Its IUPAC name is 4-[(4,5-dihydroxy-3,6-dimethoxyoxan-2-yl)methoxy]butane-1-sulfinic acid.

Molecular Properties

Compound Name4-[(4,5-dihydroxy-3,6-dimethoxyoxan-2-yl)methoxy]butane-1-sulfinic acid
PubChem CID164772763
Molecular FormulaC12H24O8S
Molecular Weight328.38 g/mol
Exact Mass328.12
IUPAC Name4-[(4,5-dihydroxy-3,6-dimethoxyoxan-2-yl)methoxy]butane-1-sulfinic acid
SMILESCOC1OC(COCCCCS(=O)O)C(OC)C(O)C1O
InChIInChI=1S/C12H24O8S/c1-17-11-8(7-19-5-3-4-6-21(15)16)20-12(18-2)10(14)9(11)13/h8-14H,3-7H2,1-2H3,(H,15,16)
InChIKeySEZNBKPADKBWIP-UHFFFAOYSA-N
XLogP-0.89
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R,6R,7R)-5,6-dibutoxy-7-(butoxymethyl)-2-methoxyoxepane-3,4-diol
CID 71171695
(2R,4S,5S)-6-(hydroxymethyl)-2,5-dimethoxyoxane-3,4-diol
CID 153463753
(3R,4R,5R)-6-(hydroxymethyl)-2,5-dimethoxyoxane-3,4-diol
CID 58090235
6-(hydroxymethyl)-2,5-dimethoxyoxane-3,4-diol;methane
CID 163618143
6-(bromomethyl)-2,5-dimethoxyoxane-3,4-diol
CID 123587223
[(2R,3R,4R,5R)-3-chlorooxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methyl hypochlorite
CID 172807534
(2S,4S,5R)-2-[[(3S,4R,6S)-3-[(2S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(2S,3S,6S)-6-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 140919639
(2S,5R,6S)-2-[[(2S,3S,6R)-6-[(3S,4S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3-[(2S,4R,5S)-5-[(2R,5S,6S)-5-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 140851175
(2R)-2-methoxy-6-(methoxymethyl)oxane-3,4,5-triol
CID 58069229
N-[2-[[6-[4,5-dihydroxy-6-methoxy-2-[2-(propanoylamino)ethoxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-3-methyloxan-2-yl]methoxy]ethyl]propanamide
CID 70451102
(2S,4R,5S)-2-[[(3S,4R,6R)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol;(2R,4R,5S)-2-[(3R,4S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 159761614
[3-[[(3S,4S,6S)-3-[(2R,4S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium
CID 172500652

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dihydroxy-3,6-dimethoxyoxan-2-yl)methoxy]butane-1-sulfinic acid?
The IUPAC name of 4-[(4,5-dihydroxy-3,6-dimethoxyoxan-2-yl)methoxy]butane-1-sulfinic acid (CID 164772763) is 4-[(4,5-dihydroxy-3,6-dimethoxyoxan-2-yl)methoxy]butane-1-sulfinic acid.
What is the SMILES notation for 4-[(4,5-dihydroxy-3,6-dimethoxyoxan-2-yl)methoxy]butane-1-sulfinic acid?
The canonical SMILES for 4-[(4,5-dihydroxy-3,6-dimethoxyoxan-2-yl)methoxy]butane-1-sulfinic acid is COC1OC(COCCCCS(=O)O)C(OC)C(O)C1O.
What is the InChIKey of 4-[(4,5-dihydroxy-3,6-dimethoxyoxan-2-yl)methoxy]butane-1-sulfinic acid?
The InChIKey is SEZNBKPADKBWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O8S/c1-17-11-8(7-19-5-3-4-6-21(15)16)20-12(18-2)10(14)9(11)13/h8-14H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 4-[(4,5-dihydroxy-3,6-dimethoxyoxan-2-yl)methoxy]butane-1-sulfinic acid?
4-[(4,5-dihydroxy-3,6-dimethoxyoxan-2-yl)methoxy]butane-1-sulfinic acid has a molecular weight of 328.38 g/mol, XLogP of -0.89, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dihydroxy-3,6-dimethoxyoxan-2-yl)methoxy]butane-1-sulfinic acid is sourced from PubChem (CID 164772763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).