(1S,4S,6R,7S)-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-methoxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione

C27H36O5 — CID 134139373

IUPAC(1S,4S,6R,7S)-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-methoxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
SMILESCO[C@]1(C)C=C(C)[C@H](/C(C)=C/C=C/C=C/C=C/[C@]2(C)[C@H]3OC(=O)[C@]2(C)C(=O)[C@@H]3C)O[C@H]1C
InChIInChI=1S/C27H36O5/c1-17(21-18(2)16-26(6,30-8)20(4)31-21)14-12-10-9-11-13-15-25(5)23-19(3)22(28)27(25,7)24(29)32-23/h9-16,19-21,23H,1-8H3/b11-9+,12-10+,15-13+,17-14+/t19-,20-,21-,23-,25+,26+,27-/m0/s1
InChIKeyZZHUVYAGNIVYSL-IBPWNGFPSA-N
MW440.58 g/mol
LogP4.90
Rot. Bonds6

About (1S,4S,6R,7S)-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-methoxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione

(1S,4S,6R,7S)-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-methoxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione (PubChem CID 134139373) has the molecular formula C27H36O5 and a molecular weight of 440.58 g/mol. Its IUPAC name is (1S,4S,6R,7S)-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-methoxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione.

Molecular Properties

Compound Name(1S,4S,6R,7S)-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-methoxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
PubChem CID134139373
Molecular FormulaC27H36O5
Molecular Weight440.58 g/mol
Exact Mass440.26
IUPAC Name(1S,4S,6R,7S)-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-methoxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
SMILESCO[C@]1(C)C=C(C)[C@H](/C(C)=C/C=C/C=C/C=C/[C@]2(C)[C@H]3OC(=O)[C@]2(C)C(=O)[C@@H]3C)O[C@H]1C
InChIInChI=1S/C27H36O5/c1-17(21-18(2)16-26(6,30-8)20(4)31-21)14-12-10-9-11-13-15-25(5)23-19(3)22(28)27(25,7)24(29)32-23/h9-16,19-21,23H,1-8H3/b11-9+,12-10+,15-13+,17-14+/t19-,20-,21-,23-,25+,26+,27-/m0/s1
InChIKeyZZHUVYAGNIVYSL-IBPWNGFPSA-N
XLogP4.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R,7S)-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-methoxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione?
The IUPAC name of (1S,4S,6R,7S)-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-methoxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione (CID 134139373) is (1S,4S,6R,7S)-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-methoxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione.
What is the SMILES notation for (1S,4S,6R,7S)-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-methoxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione?
The canonical SMILES for (1S,4S,6R,7S)-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-methoxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione is CO[C@]1(C)C=C(C)[C@H](/C(C)=C/C=C/C=C/C=C/[C@]2(C)[C@H]3OC(=O)[C@]2(C)C(=O)[C@@H]3C)O[C@H]1C.
What is the InChIKey of (1S,4S,6R,7S)-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-methoxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione?
The InChIKey is ZZHUVYAGNIVYSL-IBPWNGFPSA-N. The full InChI is InChI=1S/C27H36O5/c1-17(21-18(2)16-26(6,30-8)20(4)31-21)14-12-10-9-11-13-15-25(5)23-19(3)22(28)27(25,7)24(29)32-23/h9-16,19-21,23H,1-8H3/b11-9+,12-10+,15-13+,17-14+/t19-,20-,21-,23-,25+,26+,27-/m0/s1.
What are the key properties of (1S,4S,6R,7S)-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-methoxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione?
(1S,4S,6R,7S)-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-methoxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione has a molecular weight of 440.58 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6R,7S)-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-methoxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione is sourced from PubChem (CID 134139373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).