[(1S,2R,5S,6R)-2,5-dihydroxy-6-[(2E,6E)-1-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate

C24H36O6 — CID 11742890

IUPAC[(1S,2R,5S,6R)-2,5-dihydroxy-6-[(2E,6E)-1-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
SMILESCC(=O)OCC1=C[C@H](O)[C@@]2(C(O)/C=C(\C)CC/C=C(\C)CCC=C(C)C)O[C@H]2[C@@H]1O
InChIInChI=1S/C24H36O6/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-20(26)24-21(27)13-19(14-29-18(5)25)22(28)23(24)30-24/h8,10,12-13,20-23,26-28H,6-7,9,11,14H2,1-5H3/b16-10+,17-12+/t20?,21-,22+,23-,24+/m0/s1
InChIKeyFOIBYGGVEAKTKV-WUKJAGIRSA-N
MW420.55 g/mol
LogP3.13
Rot. Bonds10

About [(1S,2R,5S,6R)-2,5-dihydroxy-6-[(2E,6E)-1-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate

[(1S,2R,5S,6R)-2,5-dihydroxy-6-[(2E,6E)-1-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate (PubChem CID 11742890) has the molecular formula C24H36O6 and a molecular weight of 420.55 g/mol. Its IUPAC name is [(1S,2R,5S,6R)-2,5-dihydroxy-6-[(2E,6E)-1-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,5S,6R)-2,5-dihydroxy-6-[(2E,6E)-1-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
PubChem CID11742890
Molecular FormulaC24H36O6
Molecular Weight420.55 g/mol
Exact Mass420.25
IUPAC Name[(1S,2R,5S,6R)-2,5-dihydroxy-6-[(2E,6E)-1-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
SMILESCC(=O)OCC1=C[C@H](O)[C@@]2(C(O)/C=C(\C)CC/C=C(\C)CCC=C(C)C)O[C@H]2[C@@H]1O
InChIInChI=1S/C24H36O6/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-20(26)24-21(27)13-19(14-29-18(5)25)22(28)23(24)30-24/h8,10,12-13,20-23,26-28H,6-7,9,11,14H2,1-5H3/b16-10+,17-12+/t20?,21-,22+,23-,24+/m0/s1
InChIKeyFOIBYGGVEAKTKV-WUKJAGIRSA-N
XLogP3.13
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2R,5S,6R)-2,5-dihydroxy-6-[(2E,6E)-1-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate with MolForge

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Related Compounds

[(1S,2R,6S)-2-hydroxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
CID 10811117
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
benzyl acetate;(2E)-3,7-dimethylocta-2,6-dien-1-ol
CID 67892441
3,7,11,15,19-pentamethyl-1-methylsulfonylicosa-2,6,10,14,18-pentaen-1-ol
CID 54376862
(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-triene-1,1-diol
CID 140692996
(4E,8E)-3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid
CID 19705901
[(2S)-3-acetyloxy-2-hydroxypropyl] (2Z,6E,10E)-7,11,15-trimethyl-3-(113C)methyl(313C)hexadeca-2,6,10,14-tetraenoate
CID 101025386
(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695
[(2E)-1-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate
CID 15212203
[(1R,2R,6R)-3-(hydroxymethyl)-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 101089579
(14E,18E,22E)-2,6,10,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-12-ol
CID 88794076
5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenamide
CID 173416553

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,6R)-2,5-dihydroxy-6-[(2E,6E)-1-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate?
The IUPAC name of [(1S,2R,5S,6R)-2,5-dihydroxy-6-[(2E,6E)-1-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate (CID 11742890) is [(1S,2R,5S,6R)-2,5-dihydroxy-6-[(2E,6E)-1-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate.
What is the SMILES notation for [(1S,2R,5S,6R)-2,5-dihydroxy-6-[(2E,6E)-1-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate?
The canonical SMILES for [(1S,2R,5S,6R)-2,5-dihydroxy-6-[(2E,6E)-1-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate is CC(=O)OCC1=C[C@H](O)[C@@]2(C(O)/C=C(\C)CC/C=C(\C)CCC=C(C)C)O[C@H]2[C@@H]1O.
What is the InChIKey of [(1S,2R,5S,6R)-2,5-dihydroxy-6-[(2E,6E)-1-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate?
The InChIKey is FOIBYGGVEAKTKV-WUKJAGIRSA-N. The full InChI is InChI=1S/C24H36O6/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-20(26)24-21(27)13-19(14-29-18(5)25)22(28)23(24)30-24/h8,10,12-13,20-23,26-28H,6-7,9,11,14H2,1-5H3/b16-10+,17-12+/t20?,21-,22+,23-,24+/m0/s1.
What are the key properties of [(1S,2R,5S,6R)-2,5-dihydroxy-6-[(2E,6E)-1-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate?
[(1S,2R,5S,6R)-2,5-dihydroxy-6-[(2E,6E)-1-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate has a molecular weight of 420.55 g/mol, XLogP of 3.13, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,6R)-2,5-dihydroxy-6-[(2E,6E)-1-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate is sourced from PubChem (CID 11742890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).