(2R,3R,4S,5R)-2-(3,7,11-trimethylhexadecoxy)oxane-3,4,5-triol

C24H48O5 — CID 102453424

IUPAC(2R,3R,4S,5R)-2-(3,7,11-trimethylhexadecoxy)oxane-3,4,5-triol
SMILESCCCCCC(C)CCCC(C)CCCC(C)CCO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H48O5/c1-5-6-7-10-18(2)11-8-12-19(3)13-9-14-20(4)15-16-28-24-23(27)22(26)21(25)17-29-24/h18-27H,5-17H2,1-4H3/t18?,19?,20?,21-,22+,23-,24-/m1/s1
InChIKeyNSBZLJJMBAOUII-AXKDYTCKSA-N
MW416.64 g/mol
LogP4.66
Rot. Bonds16

About (2R,3R,4S,5R)-2-(3,7,11-trimethylhexadecoxy)oxane-3,4,5-triol

(2R,3R,4S,5R)-2-(3,7,11-trimethylhexadecoxy)oxane-3,4,5-triol (PubChem CID 102453424) has the molecular formula C24H48O5 and a molecular weight of 416.64 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(3,7,11-trimethylhexadecoxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(3,7,11-trimethylhexadecoxy)oxane-3,4,5-triol
PubChem CID102453424
Molecular FormulaC24H48O5
Molecular Weight416.64 g/mol
Exact Mass416.35
IUPAC Name(2R,3R,4S,5R)-2-(3,7,11-trimethylhexadecoxy)oxane-3,4,5-triol
SMILESCCCCCC(C)CCCC(C)CCCC(C)CCO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H48O5/c1-5-6-7-10-18(2)11-8-12-19(3)13-9-14-20(4)15-16-28-24-23(27)22(26)21(25)17-29-24/h18-27H,5-17H2,1-4H3/t18?,19?,20?,21-,22+,23-,24-/m1/s1
InChIKeyNSBZLJJMBAOUII-AXKDYTCKSA-N
XLogP4.66
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.64
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-2-(3,7,11-trimethylhexadecoxy)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4S,5R)-2-heptoxyoxane-3,4,5-triol
CID 70514431
(2R,4R,5R)-2-(2-decyltetradecoxy)oxane-3,4,5-triol
CID 172641905
(2R,3R,4S,5R)-2-(2-dodecylhexadecoxy)oxane-3,4,5-triol
CID 171369914
(2R,3R,4S,5S)-2-propoxyoxane-3,4,5-triol
CID 130756919
(3R,4S,5R)-2-[(4S)-4,8-dimethylnon-7-enoxy]oxane-3,4,5-triol
CID 90087897
(2S,3R,4S,5R)-2-(5,9,13-trimethyltetradec-4-enoxy)oxane-3,4,5-triol
CID 70872745
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R)-1-(10-methylhexadecoxy)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10395481
2-(1-hydroxy-2-octan-2-yloxyethyl)oxolane-3,4-diol
CID 129073600
2-ethoxyoxane-3,4,5-triol
CID 22495206
(2R,3S,5S)-2-ethoxyoxane-3,4,5-triol
CID 163545288
N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadecan-2-yl]tetradecanamide
CID 10009363
N-[(2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadecan-2-yl]tetradecanamide
CID 56987670

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(3,7,11-trimethylhexadecoxy)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R)-2-(3,7,11-trimethylhexadecoxy)oxane-3,4,5-triol (CID 102453424) is (2R,3R,4S,5R)-2-(3,7,11-trimethylhexadecoxy)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(3,7,11-trimethylhexadecoxy)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R)-2-(3,7,11-trimethylhexadecoxy)oxane-3,4,5-triol is CCCCCC(C)CCCC(C)CCCC(C)CCO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(3,7,11-trimethylhexadecoxy)oxane-3,4,5-triol?
The InChIKey is NSBZLJJMBAOUII-AXKDYTCKSA-N. The full InChI is InChI=1S/C24H48O5/c1-5-6-7-10-18(2)11-8-12-19(3)13-9-14-20(4)15-16-28-24-23(27)22(26)21(25)17-29-24/h18-27H,5-17H2,1-4H3/t18?,19?,20?,21-,22+,23-,24-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(3,7,11-trimethylhexadecoxy)oxane-3,4,5-triol?
(2R,3R,4S,5R)-2-(3,7,11-trimethylhexadecoxy)oxane-3,4,5-triol has a molecular weight of 416.64 g/mol, XLogP of 4.66, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(3,7,11-trimethylhexadecoxy)oxane-3,4,5-triol is sourced from PubChem (CID 102453424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).