(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(11,11,12,12,13,13,14,14,14-nonafluorotetradecoxy)oxane-3,4,5-triol

C20H31F9O6 — CID 25188031

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(11,11,12,12,13,13,14,14,14-nonafluorotetradecoxy)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](OCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H31F9O6/c21-17(22,18(23,24)19(25,26)20(27,28)29)9-7-5-3-1-2-4-6-8-10-34-16-15(33)14(32)13(31)12(11-30)35-16/h12-16,30-33H,1-11H2/t12-,13-,14+,15-,16-/m1/s1
InChIKeyBJTSZGOSPSVRSM-IBEHDNSVSA-N
MW538.44 g/mol
LogP3.78
Rot. Bonds15

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(11,11,12,12,13,13,14,14,14-nonafluorotetradecoxy)oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(11,11,12,12,13,13,14,14,14-nonafluorotetradecoxy)oxane-3,4,5-triol (PubChem CID 25188031) has the molecular formula C20H31F9O6 and a molecular weight of 538.44 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(11,11,12,12,13,13,14,14,14-nonafluorotetradecoxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(11,11,12,12,13,13,14,14,14-nonafluorotetradecoxy)oxane-3,4,5-triol
PubChem CID25188031
Molecular FormulaC20H31F9O6
Molecular Weight538.44 g/mol
Exact Mass538.20
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(11,11,12,12,13,13,14,14,14-nonafluorotetradecoxy)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](OCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H31F9O6/c21-17(22,18(23,24)19(25,26)20(27,28)29)9-7-5-3-1-2-4-6-8-10-34-16-15(33)14(32)13(31)12(11-30)35-16/h12-16,30-33H,1-11H2/t12-,13-,14+,15-,16-/m1/s1
InChIKeyBJTSZGOSPSVRSM-IBEHDNSVSA-N
XLogP3.78
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.44
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecoxy)oxane-3,4,5-triol
CID 25188293
(2R,3R,4S,5R,6R)-2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122386719
(2S)-2-[(2S,3R,4R,5R)-5-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
CID 18391343
2-amino-N-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide
CID 10372830
(3R,4S,5R,6R)-4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-6-(hydroxymethyl)oxane-2,3,5-triol
CID 102071900
(3R,5S)-2-hexadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 145097816
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(5-sulfanylpentoxy)oxane-3,4,5-triol
CID 87575557
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-nonoxyoxane-3,4,5-triol
CID 67410580
(3R,4S,5R,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22879297
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 54350959
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 67412174
(3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 12986433

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(11,11,12,12,13,13,14,14,14-nonafluorotetradecoxy)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(11,11,12,12,13,13,14,14,14-nonafluorotetradecoxy)oxane-3,4,5-triol (CID 25188031) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(11,11,12,12,13,13,14,14,14-nonafluorotetradecoxy)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(11,11,12,12,13,13,14,14,14-nonafluorotetradecoxy)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(11,11,12,12,13,13,14,14,14-nonafluorotetradecoxy)oxane-3,4,5-triol is OC[C@H]1O[C@@H](OCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(11,11,12,12,13,13,14,14,14-nonafluorotetradecoxy)oxane-3,4,5-triol?
The InChIKey is BJTSZGOSPSVRSM-IBEHDNSVSA-N. The full InChI is InChI=1S/C20H31F9O6/c21-17(22,18(23,24)19(25,26)20(27,28)29)9-7-5-3-1-2-4-6-8-10-34-16-15(33)14(32)13(31)12(11-30)35-16/h12-16,30-33H,1-11H2/t12-,13-,14+,15-,16-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(11,11,12,12,13,13,14,14,14-nonafluorotetradecoxy)oxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(11,11,12,12,13,13,14,14,14-nonafluorotetradecoxy)oxane-3,4,5-triol has a molecular weight of 538.44 g/mol, XLogP of 3.78, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(11,11,12,12,13,13,14,14,14-nonafluorotetradecoxy)oxane-3,4,5-triol is sourced from PubChem (CID 25188031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).