[(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

C34H48O11 — CID 162995687

IUPAC[(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
SMILESCC(=O)OC[C@H]1O[C@H](Oc2cc(C)c(O)cc2CC=C(C)CCC=C(C)C[C@@H](O)C=C(C)C)[C@H](O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C34H48O11/c1-19(2)14-27(38)15-21(4)11-9-10-20(3)12-13-26-17-28(39)22(5)16-29(26)44-34-31(40)33(43-25(8)37)32(42-24(7)36)30(45-34)18-41-23(6)35/h11-12,14,16-17,27,30-34,38-40H,9-10,13,15,18H2,1-8H3/t27-,30+,31+,32+,33+,34-/m0/s1
InChIKeyHFBNVWQEORGUAR-XRZDBFDYSA-N
MW632.75 g/mol
LogP4.52
Rot. Bonds14

About [(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

[(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 (PubChem CID 162995687) has the molecular formula C34H48O11 and a molecular weight of 632.75 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162995687
Molecular FormulaC34H48O11
Molecular Weight632.75 g/mol
Exact Mass632.32
IUPAC Name[(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
SMILESCC(=O)OC[C@H]1O[C@H](Oc2cc(C)c(O)cc2CC=C(C)CCC=C(C)C[C@@H](O)C=C(C)C)[C@H](O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C34H48O11/c1-19(2)14-27(38)15-21(4)11-9-10-20(3)12-13-26-17-28(39)22(5)16-29(26)44-34-31(40)33(43-25(8)37)32(42-24(7)36)30(45-34)18-41-23(6)35/h11-12,14,16-17,27,30-34,38-40H,9-10,13,15,18H2,1-8H3/t27-,30+,31+,32+,33+,34-/m0/s1
InChIKeyHFBNVWQEORGUAR-XRZDBFDYSA-N
XLogP4.52
TPSA158.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.75
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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)-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 with MolForge

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Related Compounds

[(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
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 166998011
[3,4-diacetyloxy-5-(4-formyl-2-hydroxyphenoxy)oxolan-2-yl]methyl acetate
CID 59731280
[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-formyl-2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate
CID 124901411
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2,5-dibromo-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate
CID 102296793
[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-ethoxy-4-formylphenoxy)oxan-2-yl]methyl acetate
CID 91758113
[(2R,3S,4R)-3,5-diacetyloxy-4-hydroxyoxolan-2-yl]methyl acetate
CID 141190412
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[3,4-diacetyloxy-6-(4-bromo-2-methylphenoxy)-5-fluorooxan-2-yl]methyl acetate
CID 123724386
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-dimethylphenoxy)oxan-2-yl]methyl acetate
CID 129448056
[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 11100057

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@H]1O[C@H](Oc2cc(C)c(O)cc2CC=C(C)CCC=C(C)C[C@@H](O)C=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)-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?
The InChIKey is HFBNVWQEORGUAR-XRZDBFDYSA-N. The full InChI is InChI=1S/C34H48O11/c1-19(2)14-27(38)15-21(4)11-9-10-20(3)12-13-26-17-28(39)22(5)16-29(26)44-34-31(40)33(43-25(8)37)32(42-24(7)36)30(45-34)18-41-23(6)35/h11-12,14,16-17,27,30-34,38-40H,9-10,13,15,18H2,1-8H3/t27-,30+,31+,32+,33+,34-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 632.75 g/mol, XLogP of 4.52, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162995687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).