(2S,3S,4R,5R)-2-[4-hydroxy-2-methyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenoxy]oxane-3,4,5-triol

C32H48O6 — CID 10530208

IUPAC(2S,3S,4R,5R)-2-[4-hydroxy-2-methyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenoxy]oxane-3,4,5-triol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(C)cc1O
InChIInChI=1S/C32H48O6/c1-21(2)10-7-11-22(3)12-8-13-23(4)14-9-15-24(5)16-17-26-19-29(25(6)18-27(26)33)38-32-31(36)30(35)28(34)20-37-32/h10,12,14,16,18-19,28,30-36H,7-9,11,13,15,17,20H2,1-6H3/b22-12+,23-14+,24-16+/t28-,30-,31+,32+/m1/s1
InChIKeyONIXMLBJNWJBFW-POXPZTCHSA-N
MW528.73 g/mol
LogP6.21
Rot. Bonds13

About (2S,3S,4R,5R)-2-[4-hydroxy-2-methyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenoxy]oxane-3,4,5-triol

(2S,3S,4R,5R)-2-[4-hydroxy-2-methyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenoxy]oxane-3,4,5-triol (PubChem CID 10530208) has the molecular formula C32H48O6 and a molecular weight of 528.73 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-[4-hydroxy-2-methyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-[4-hydroxy-2-methyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenoxy]oxane-3,4,5-triol
PubChem CID10530208
Molecular FormulaC32H48O6
Molecular Weight528.73 g/mol
Exact Mass528.35
IUPAC Name(2S,3S,4R,5R)-2-[4-hydroxy-2-methyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenoxy]oxane-3,4,5-triol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(C)cc1O
InChIInChI=1S/C32H48O6/c1-21(2)10-7-11-22(3)12-8-13-23(4)14-9-15-24(5)16-17-26-19-29(25(6)18-27(26)33)38-32-31(36)30(35)28(34)20-37-32/h10,12,14,16,18-19,28,30-36H,7-9,11,13,15,17,20H2,1-6H3/b22-12+,23-14+,24-16+/t28-,30-,31+,32+/m1/s1
InChIKeyONIXMLBJNWJBFW-POXPZTCHSA-N
XLogP6.21
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 56.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5R)-2-[4-hydroxy-2-methyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenoxy]oxane-3,4,5-triol with MolForge

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Related Compounds

4,5-bis(phenylmethoxy)-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenol
CID 139711952
[4,5-dihydroxy-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenyl] acetate
CID 139711959
2-(3,7-dimethylocta-2,6-dienyl)-4-methoxyphenol
CID 586140
[(2R,3R,4R,5R,6R)-2,3-diacetyloxy-5-hydroxy-6-[4-hydroxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]phenoxy]oxan-4-yl] acetate
CID 163109162
2-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,4-diol
CID 74960803
2,3-dimethyl-5-[(2Z,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzene-1,4-diol
CID 155295733
3,4-dimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2-diol
CID 90355725
sodium [3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-4-hydroxyphenyl] sulfate
CID 44593674
4-methoxy-5-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)benzene-1,3-diol
CID 72732382
[3,4-dihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate
CID 162881002
[4-hydroxy-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]phenyl] hydrogen sulfate
CID 10078671
(2S,3R,4S,5R)-2-(3-hydroxynaphthalen-2-yl)oxyoxane-3,4,5-triol
CID 11173848

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-[4-hydroxy-2-methyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenoxy]oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5R)-2-[4-hydroxy-2-methyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenoxy]oxane-3,4,5-triol (CID 10530208) is (2S,3S,4R,5R)-2-[4-hydroxy-2-methyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5R)-2-[4-hydroxy-2-methyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenoxy]oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5R)-2-[4-hydroxy-2-methyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenoxy]oxane-3,4,5-triol is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(C)cc1O.
What is the InChIKey of (2S,3S,4R,5R)-2-[4-hydroxy-2-methyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenoxy]oxane-3,4,5-triol?
The InChIKey is ONIXMLBJNWJBFW-POXPZTCHSA-N. The full InChI is InChI=1S/C32H48O6/c1-21(2)10-7-11-22(3)12-8-13-23(4)14-9-15-24(5)16-17-26-19-29(25(6)18-27(26)33)38-32-31(36)30(35)28(34)20-37-32/h10,12,14,16,18-19,28,30-36H,7-9,11,13,15,17,20H2,1-6H3/b22-12+,23-14+,24-16+/t28-,30-,31+,32+/m1/s1.
What are the key properties of (2S,3S,4R,5R)-2-[4-hydroxy-2-methyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenoxy]oxane-3,4,5-triol?
(2S,3S,4R,5R)-2-[4-hydroxy-2-methyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenoxy]oxane-3,4,5-triol has a molecular weight of 528.73 g/mol, XLogP of 6.21, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-[4-hydroxy-2-methyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenoxy]oxane-3,4,5-triol is sourced from PubChem (CID 10530208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).