(3S,4S,6S)-2-(hydroxymethyl)-6-(3-pentadec-8-enylphenoxy)oxane-3,4,5-triol

C27H44O6 — CID 91544961

IUPAC(3S,4S,6S)-2-(hydroxymethyl)-6-(3-pentadec-8-enylphenoxy)oxane-3,4,5-triol
SMILESCCCCCCC=CCCCCCCCc1cccc(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)c1
InChIInChI=1S/C27H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21-17-15-18-22(19-21)32-27-26(31)25(30)24(29)23(20-28)33-27/h7-8,15,17-19,23-31H,2-6,9-14,16,20H2,1H3/t23?,24-,25+,26?,27-/m1/s1
InChIKeyBAXJOGQPVIEZGH-SPBVMPTPSA-N
MW464.64 g/mol
LogP4.28
Rot. Bonds16

About (3S,4S,6S)-2-(hydroxymethyl)-6-(3-pentadec-8-enylphenoxy)oxane-3,4,5-triol

(3S,4S,6S)-2-(hydroxymethyl)-6-(3-pentadec-8-enylphenoxy)oxane-3,4,5-triol (PubChem CID 91544961) has the molecular formula C27H44O6 and a molecular weight of 464.64 g/mol. Its IUPAC name is (3S,4S,6S)-2-(hydroxymethyl)-6-(3-pentadec-8-enylphenoxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,4S,6S)-2-(hydroxymethyl)-6-(3-pentadec-8-enylphenoxy)oxane-3,4,5-triol
PubChem CID91544961
Molecular FormulaC27H44O6
Molecular Weight464.64 g/mol
Exact Mass464.31
IUPAC Name(3S,4S,6S)-2-(hydroxymethyl)-6-(3-pentadec-8-enylphenoxy)oxane-3,4,5-triol
SMILESCCCCCCC=CCCCCCCCc1cccc(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)c1
InChIInChI=1S/C27H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21-17-15-18-22(19-21)32-27-26(31)25(30)24(29)23(20-28)33-27/h7-8,15,17-19,23-31H,2-6,9-14,16,20H2,1H3/t23?,24-,25+,26?,27-/m1/s1
InChIKeyBAXJOGQPVIEZGH-SPBVMPTPSA-N
XLogP4.28
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S,6S)-2-(hydroxymethyl)-6-[3-[(8Z,11Z)-pentadeca-8,11-dienyl]phenoxy]oxane-3,4,5-triol
CID 70988042
(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-octylphenoxy)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86749339
(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-(4-heptylphenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86749341
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoate
CID 101093728
2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4,5-triol
CID 70957862
(Z)-N-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]octadec-13-enamide
CID 101464827
(2S,3R,4S,5S,6R)-2-[3-[2-(1,3-benzodioxol-5-yl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172871534
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-non-2-enoxy]oxane-3,4,5-triol
CID 101197707
2-(4-butoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 3830523
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-(4-propylphenoxy)oxane-3,4,5-triol
CID 124914124
(2S,3R,4R,5R,6R)-2-(3-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078468
(2S,3S,4R,5S,6S)-2-(3-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7074542

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6S)-2-(hydroxymethyl)-6-(3-pentadec-8-enylphenoxy)oxane-3,4,5-triol?
The IUPAC name of (3S,4S,6S)-2-(hydroxymethyl)-6-(3-pentadec-8-enylphenoxy)oxane-3,4,5-triol (CID 91544961) is (3S,4S,6S)-2-(hydroxymethyl)-6-(3-pentadec-8-enylphenoxy)oxane-3,4,5-triol.
What is the SMILES notation for (3S,4S,6S)-2-(hydroxymethyl)-6-(3-pentadec-8-enylphenoxy)oxane-3,4,5-triol?
The canonical SMILES for (3S,4S,6S)-2-(hydroxymethyl)-6-(3-pentadec-8-enylphenoxy)oxane-3,4,5-triol is CCCCCCC=CCCCCCCCc1cccc(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)c1.
What is the InChIKey of (3S,4S,6S)-2-(hydroxymethyl)-6-(3-pentadec-8-enylphenoxy)oxane-3,4,5-triol?
The InChIKey is BAXJOGQPVIEZGH-SPBVMPTPSA-N. The full InChI is InChI=1S/C27H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21-17-15-18-22(19-21)32-27-26(31)25(30)24(29)23(20-28)33-27/h7-8,15,17-19,23-31H,2-6,9-14,16,20H2,1H3/t23?,24-,25+,26?,27-/m1/s1.
What are the key properties of (3S,4S,6S)-2-(hydroxymethyl)-6-(3-pentadec-8-enylphenoxy)oxane-3,4,5-triol?
(3S,4S,6S)-2-(hydroxymethyl)-6-(3-pentadec-8-enylphenoxy)oxane-3,4,5-triol has a molecular weight of 464.64 g/mol, XLogP of 4.28, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6S)-2-(hydroxymethyl)-6-(3-pentadec-8-enylphenoxy)oxane-3,4,5-triol is sourced from PubChem (CID 91544961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).