[(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

C32H44O10 — CID 163109162

IUPAC[(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
SMILESCC(=O)O[C@H]1O[C@@H](Oc2ccc(O)cc2C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H](O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C32H44O10/c1-19(2)10-8-11-20(3)12-9-13-21(4)14-15-25-18-26(36)16-17-27(25)41-31-28(37)29(38-22(5)33)30(39-23(6)34)32(42-31)40-24(7)35/h10,12,14,16-18,28-32,36-37H,8-9,11,13,15H2,1-7H3/b20-12+,21-14+/t28-,29-,30-,31-,32+/m1/s1
InChIKeyGWVXRKALOIZDEH-ZCJXZHQYSA-N
MW588.69 g/mol
LogP5.20
Rot. Bonds13

About [(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

[(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 (PubChem CID 163109162) has the molecular formula C32H44O10 and a molecular weight of 588.69 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163109162
Molecular FormulaC32H44O10
Molecular Weight588.69 g/mol
Exact Mass588.29
IUPAC Name[(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
SMILESCC(=O)O[C@H]1O[C@@H](Oc2ccc(O)cc2C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H](O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C32H44O10/c1-19(2)10-8-11-20(3)12-9-13-21(4)14-15-25-18-26(36)16-17-27(25)41-31-28(37)29(38-22(5)33)30(39-23(6)34)32(42-31)40-24(7)35/h10,12,14,16-18,28-32,36-37H,8-9,11,13,15H2,1-7H3/b20-12+,21-14+/t28-,29-,30-,31-,32+/m1/s1
InChIKeyGWVXRKALOIZDEH-ZCJXZHQYSA-N
XLogP5.20
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.69
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-[4-hydroxy-2-[(9R)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-5-methylphenoxy]oxan-2-yl]methyl acetate
CID 162995687
4-hydroxy-2-[(2E,6E,10E)-3,7,11,15-tetramethyl(113C)hexadeca-2,6,10,14-tetraenyl](13C)benzoic acid
CID 11338875
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-hydroxy-2-(3-methylbut-2-enyl)phenoxy]oxane-3,4,5-triol
CID 11078329
[4,5-dihydroxy-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenyl] acetate
CID 139711959
[2,4-dihydroxy-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate
CID 163066717
(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
[4,5-dihydroxy-2-(hydroxymethyl)-6-[4-hydroxy-2-(3-methylbut-2-enyl)phenoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 73087165
[3,4-dihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate
CID 162881002
2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-6-methoxybenzene-1,4-diol
CID 50986202
2-[(2Z,6E,10E,14E,18Z)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-6-methoxybenzene-1,4-diol
CID 53481383
4-(3,7-dimethylocta-2,6-dienyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-2-one
CID 162968004
4-methoxy-5-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)benzene-1,3-diol
CID 72732382

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1O[C@@H](Oc2ccc(O)cc2C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@H](O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is GWVXRKALOIZDEH-ZCJXZHQYSA-N. The full InChI is InChI=1S/C32H44O10/c1-19(2)10-8-11-20(3)12-9-13-21(4)14-15-25-18-26(36)16-17-27(25)41-31-28(37)29(38-22(5)33)30(39-23(6)34)32(42-31)40-24(7)35/h10,12,14,16-18,28-32,36-37H,8-9,11,13,15H2,1-7H3/b20-12+,21-14+/t28-,29-,30-,31-,32+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 588.69 g/mol, XLogP of 5.20, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163109162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).