(2E,4E,6E,8E,10E)-12-hydroxy-13-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10-pentaenal

C25H36O4 — CID 72697366

IUPAC(2E,4E,6E,8E,10E)-12-hydroxy-13-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10-pentaenal
SMILESC/C(C=O)=C\C=C\C=C(C)\C=C\C=C(/C)C(O)C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C
InChIInChI=1S/C25H36O4/c1-18(10-7-8-11-19(2)17-26)12-9-13-20(3)22(28)16-25-23(4,5)14-21(27)15-24(25,6)29-25/h7-13,17,21-22,27-28H,14-16H2,1-6H3/b8-7+,12-9+,18-10+,19-11+,20-13+/t21-,22?,24+,25-/m0/s1
InChIKeyGOJPZQSCKXDGFK-HQQWBOTBSA-N
MW400.56 g/mol
LogP4.60
Rot. Bonds8

About (2E,4E,6E,8E,10E)-12-hydroxy-13-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10-pentaenal

(2E,4E,6E,8E,10E)-12-hydroxy-13-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10-pentaenal (PubChem CID 72697366) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is (2E,4E,6E,8E,10E)-12-hydroxy-13-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10-pentaenal.

Molecular Properties

Compound Name(2E,4E,6E,8E,10E)-12-hydroxy-13-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10-pentaenal
PubChem CID72697366
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name(2E,4E,6E,8E,10E)-12-hydroxy-13-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10-pentaenal
SMILESC/C(C=O)=C\C=C\C=C(C)\C=C\C=C(/C)C(O)C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C
InChIInChI=1S/C25H36O4/c1-18(10-7-8-11-19(2)17-26)12-9-13-20(3)22(28)16-25-23(4,5)14-21(27)15-24(25,6)29-25/h7-13,17,21-22,27-28H,14-16H2,1-6H3/b8-7+,12-9+,18-10+,19-11+,20-13+/t21-,22?,24+,25-/m0/s1
InChIKeyGOJPZQSCKXDGFK-HQQWBOTBSA-N
XLogP4.60
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2E,4E,6E,8E,10E)-12-hydroxy-13-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10-pentaenal with MolForge

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Related Compounds

[(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-17-hydroxy-3,7,12,16-tetramethyl-18-[(1S,4S,6R)-2,2,6-trimethyl-4-triethylsilyloxy-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] acetate
CID 57327581
(2E,4E,6E,8E,10E,12E,14E)-15-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal
CID 14235472
(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-1-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one
CID 6473796
(1R,3S,6S)-6-[(1E,3E,5E,7E,9Z,11E)-13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
CID 14192310
[(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] acetate
CID 59370904
(3E,5E,7E,9E,11E,13E,15E)-18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-1-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one;[3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] acetate
CID 87544375
(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27-heptamethyloctacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaenedial
CID 102290425
(2E,4E)-5-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3-methylpenta-2,4-dienal
CID 6504642
[(3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] hydrogen sulfate
CID 102316636
[(1S,3R)-3-hydroxy-4-[3-[(2E,4E,6E,8E,10E,12E,14E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-2-yl]oxiran-2-ylidene]-3,5,5-trimethylcyclohexyl] acetate
CID 154702551
(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-19-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
CID 101132228
1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
CID 73114088

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E,10E)-12-hydroxy-13-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10-pentaenal?
The IUPAC name of (2E,4E,6E,8E,10E)-12-hydroxy-13-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10-pentaenal (CID 72697366) is (2E,4E,6E,8E,10E)-12-hydroxy-13-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10-pentaenal.
What is the SMILES notation for (2E,4E,6E,8E,10E)-12-hydroxy-13-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10-pentaenal?
The canonical SMILES for (2E,4E,6E,8E,10E)-12-hydroxy-13-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10-pentaenal is C/C(C=O)=C\C=C\C=C(C)\C=C\C=C(/C)C(O)C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C.
What is the InChIKey of (2E,4E,6E,8E,10E)-12-hydroxy-13-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10-pentaenal?
The InChIKey is GOJPZQSCKXDGFK-HQQWBOTBSA-N. The full InChI is InChI=1S/C25H36O4/c1-18(10-7-8-11-19(2)17-26)12-9-13-20(3)22(28)16-25-23(4,5)14-21(27)15-24(25,6)29-25/h7-13,17,21-22,27-28H,14-16H2,1-6H3/b8-7+,12-9+,18-10+,19-11+,20-13+/t21-,22?,24+,25-/m0/s1.
What are the key properties of (2E,4E,6E,8E,10E)-12-hydroxy-13-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10-pentaenal?
(2E,4E,6E,8E,10E)-12-hydroxy-13-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10-pentaenal has a molecular weight of 400.56 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E,10E)-12-hydroxy-13-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10-pentaenal is sourced from PubChem (CID 72697366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).