[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4S,6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl]oxyoxan-2-yl]methyl acetate

C23H38O8 — CID 162932848

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4S,6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl]oxyoxan-2-yl]methyl acetate
SMILESC=C[C@@](C)(O)CC/C=C(\C)C[C@@H](C=C(C)C)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H38O8/c1-7-23(6,28)10-8-9-15(4)12-17(11-14(2)3)30-22-21(27)20(26)19(25)18(31-22)13-29-16(5)24/h7,9,11,17-22,25-28H,1,8,10,12-13H2,2-6H3/b15-9+/t17-,18-,19-,20+,21-,22-,23-/m1/s1
InChIKeyFPZJYGYCCMWHBD-YHOYEKRLSA-N
MW442.55 g/mol
LogP1.76
Rot. Bonds11

About [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4S,6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl]oxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4S,6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 162932848) has the molecular formula C23H38O8 and a molecular weight of 442.55 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4S,6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4S,6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl]oxyoxan-2-yl]methyl acetate
PubChem CID162932848
Molecular FormulaC23H38O8
Molecular Weight442.55 g/mol
Exact Mass442.26
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4S,6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl]oxyoxan-2-yl]methyl acetate
SMILESC=C[C@@](C)(O)CC/C=C(\C)C[C@@H](C=C(C)C)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H38O8/c1-7-23(6,28)10-8-9-15(4)12-17(11-14(2)3)30-22-21(27)20(26)19(25)18(31-22)13-29-16(5)24/h7,9,11,17-22,25-28H,1,8,10,12-13H2,2-6H3/b15-9+/t17-,18-,19-,20+,21-,22-,23-/m1/s1
InChIKeyFPZJYGYCCMWHBD-YHOYEKRLSA-N
XLogP1.76
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4S,6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4S,6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl]oxyoxan-2-yl]methyl acetate (CID 162932848) is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4S,6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4S,6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4S,6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl]oxyoxan-2-yl]methyl acetate is C=C[C@@](C)(O)CC/C=C(\C)C[C@@H](C=C(C)C)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4S,6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is FPZJYGYCCMWHBD-YHOYEKRLSA-N. The full InChI is InChI=1S/C23H38O8/c1-7-23(6,28)10-8-9-15(4)12-17(11-14(2)3)30-22-21(27)20(26)19(25)18(31-22)13-29-16(5)24/h7,9,11,17-22,25-28H,1,8,10,12-13H2,2-6H3/b15-9+/t17-,18-,19-,20+,21-,22-,23-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4S,6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4S,6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 442.55 g/mol, XLogP of 1.76, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4S,6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 162932848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).