(2R,3S,4R,5R)-2-(hydroxymethyl)-6-(2-octoxyphenyl)oxane-3,4,5-triol

C20H32O6 — CID 22859364

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-6-(2-octoxyphenyl)oxane-3,4,5-triol
SMILESCCCCCCCCOc1ccccc1C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H32O6/c1-2-3-4-5-6-9-12-25-15-11-8-7-10-14(15)20-19(24)18(23)17(22)16(13-21)26-20/h7-8,10-11,16-24H,2-6,9,12-13H2,1H3/t16-,17-,18+,19-,20?/m1/s1
InChIKeySOBDNUJBCRVVGX-QUIYGKKVSA-N
MW368.47 g/mol
LogP1.94
Rot. Bonds10

About (2R,3S,4R,5R)-2-(hydroxymethyl)-6-(2-octoxyphenyl)oxane-3,4,5-triol

(2R,3S,4R,5R)-2-(hydroxymethyl)-6-(2-octoxyphenyl)oxane-3,4,5-triol (PubChem CID 22859364) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-6-(2-octoxyphenyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-6-(2-octoxyphenyl)oxane-3,4,5-triol
PubChem CID22859364
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-6-(2-octoxyphenyl)oxane-3,4,5-triol
SMILESCCCCCCCCOc1ccccc1C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H32O6/c1-2-3-4-5-6-9-12-25-15-11-8-7-10-14(15)20-19(24)18(23)17(22)16(13-21)26-20/h7-8,10-11,16-24H,2-6,9,12-13H2,1H3/t16-,17-,18+,19-,20?/m1/s1
InChIKeySOBDNUJBCRVVGX-QUIYGKKVSA-N
XLogP1.94
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(2-octylphenyl)oxane-3,4,5-triol
CID 56611525
(3R,4R,5S,6R)-2-(2-heptylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22859336
methyl 3-(2-undecoxyphenyl)oxirane-2-carboxylate
CID 139612521
(2S,3R,4S,5R,6R)-2-(4-hexoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10046424
(2R,3R,4S,5R,6R)-2-(4-hexoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10000931
(2S,3R,4S,5S,6R)-2-(4-decoxy-2,3,6-trimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10321753
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-pentoxybenzoate
CID 159152878
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(4-undecoxyphenyl)phenoxy]oxane-3,4,5-triol
CID 102054405
2,6-di(nonoxy)phenol
CID 22024876
2-tridecoxyphenol
CID 67178320
2,6-diheptoxyphenol
CID 57426104

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-6-(2-octoxyphenyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-6-(2-octoxyphenyl)oxane-3,4,5-triol (CID 22859364) is (2R,3S,4R,5R)-2-(hydroxymethyl)-6-(2-octoxyphenyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-6-(2-octoxyphenyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-6-(2-octoxyphenyl)oxane-3,4,5-triol is CCCCCCCCOc1ccccc1C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-6-(2-octoxyphenyl)oxane-3,4,5-triol?
The InChIKey is SOBDNUJBCRVVGX-QUIYGKKVSA-N. The full InChI is InChI=1S/C20H32O6/c1-2-3-4-5-6-9-12-25-15-11-8-7-10-14(15)20-19(24)18(23)17(22)16(13-21)26-20/h7-8,10-11,16-24H,2-6,9,12-13H2,1H3/t16-,17-,18+,19-,20?/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-6-(2-octoxyphenyl)oxane-3,4,5-triol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-6-(2-octoxyphenyl)oxane-3,4,5-triol has a molecular weight of 368.47 g/mol, XLogP of 1.94, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-6-(2-octoxyphenyl)oxane-3,4,5-triol is sourced from PubChem (CID 22859364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).