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

C19H30O5 — CID 22859336

IUPAC(3R,4R,5S,6R)-2-(2-heptylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCc1ccccc1C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H30O5/c1-2-3-4-5-6-9-13-10-7-8-11-14(13)19-18(23)17(22)16(21)15(12-20)24-19/h7-8,10-11,15-23H,2-6,9,12H2,1H3/t15-,16-,17+,18-,19?/m1/s1
InChIKeyATXKXMOSVVRZNP-DQROZCCUSA-N
MW338.44 g/mol
LogP1.71
Rot. Bonds8

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

(3R,4R,5S,6R)-2-(2-heptylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 22859336) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is (3R,4R,5S,6R)-2-(2-heptylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4R,5S,6R)-2-(2-heptylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID22859336
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name(3R,4R,5S,6R)-2-(2-heptylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCc1ccccc1C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H30O5/c1-2-3-4-5-6-9-13-10-7-8-11-14(13)19-18(23)17(22)16(21)15(12-20)24-19/h7-8,10-11,15-23H,2-6,9,12H2,1H3/t15-,16-,17+,18-,19?/m1/s1
InChIKeyATXKXMOSVVRZNP-DQROZCCUSA-N
XLogP1.71
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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
(2R,3S,4R,5R)-2-(hydroxymethyl)-6-(2-octoxyphenyl)oxane-3,4,5-triol
CID 22859364
(2S,3R,4S,5S,6R)-2-(4-dodecylpyridin-1-ium-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10624912
1-cyclopropyl-2-hexylbenzene
CID 172995295
(2R,3S,4R)-2-(hydroxymethyl)-5-naphthalen-1-yloxolane-3,4-diol;naphthalene
CID 162037384
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
2-heptadecyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 73150554
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-octyloxane-3,4,5-triol
CID 91217926

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R)-2-(2-heptylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,4R,5S,6R)-2-(2-heptylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 22859336) is (3R,4R,5S,6R)-2-(2-heptylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,4R,5S,6R)-2-(2-heptylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,4R,5S,6R)-2-(2-heptylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCc1ccccc1C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4R,5S,6R)-2-(2-heptylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ATXKXMOSVVRZNP-DQROZCCUSA-N. The full InChI is InChI=1S/C19H30O5/c1-2-3-4-5-6-9-13-10-7-8-11-14(13)19-18(23)17(22)16(21)15(12-20)24-19/h7-8,10-11,15-23H,2-6,9,12H2,1H3/t15-,16-,17+,18-,19?/m1/s1.
What are the key properties of (3R,4R,5S,6R)-2-(2-heptylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,4R,5S,6R)-2-(2-heptylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 338.44 g/mol, XLogP of 1.71, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6R)-2-(2-heptylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 22859336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).