(1S,4S,6R,7S)-7-[(1E,3E,5E,7E,9E)-10-[(2S,3R,6R)-3-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]undeca-1,3,5,7,9-pentaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione

C28H36O5 — CID 24770745

IUPAC(1S,4S,6R,7S)-7-[(1E,3E,5E,7E,9E)-10-[(2S,3R,6R)-3-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]undeca-1,3,5,7,9-pentaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
SMILESCC1=C[C@@](C)(O)[C@H](/C(C)=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/C28H36O5/c1-18(23-27(6,31)17-19(2)21(4)32-23)15-13-11-9-8-10-12-14-16-26(5)24-20(3)22(29)28(26,7)25(30)33-24/h8-17,20-21,23-24,31H,1-7H3/b9-8+,12-10+,13-11+,16-14+,18-15+/t20-,21+,23-,24-,26+,27+,28-/m0/s1
InChIKeyCVXQCMWFBBVLLA-AJRJFUNNSA-N
MW452.59 g/mol
LogP4.80
Rot. Bonds6

About (1S,4S,6R,7S)-7-[(1E,3E,5E,7E,9E)-10-[(2S,3R,6R)-3-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]undeca-1,3,5,7,9-pentaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione

(1S,4S,6R,7S)-7-[(1E,3E,5E,7E,9E)-10-[(2S,3R,6R)-3-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]undeca-1,3,5,7,9-pentaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione (PubChem CID 24770745) has the molecular formula C28H36O5 and a molecular weight of 452.59 g/mol. Its IUPAC name is (1S,4S,6R,7S)-7-[(1E,3E,5E,7E,9E)-10-[(2S,3R,6R)-3-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]undeca-1,3,5,7,9-pentaenyl]-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,9E)-10-[(2S,3R,6R)-3-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]undeca-1,3,5,7,9-pentaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
PubChem CID24770745
Molecular FormulaC28H36O5
Molecular Weight452.59 g/mol
Exact Mass452.26
IUPAC Name(1S,4S,6R,7S)-7-[(1E,3E,5E,7E,9E)-10-[(2S,3R,6R)-3-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]undeca-1,3,5,7,9-pentaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
SMILESCC1=C[C@@](C)(O)[C@H](/C(C)=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/C28H36O5/c1-18(23-27(6,31)17-19(2)21(4)32-23)15-13-11-9-8-10-12-14-16-26(5)24-20(3)22(29)28(26,7)25(30)33-24/h8-17,20-21,23-24,31H,1-7H3/b9-8+,12-10+,13-11+,16-14+,18-15+/t20-,21+,23-,24-,26+,27+,28-/m0/s1
InChIKeyCVXQCMWFBBVLLA-AJRJFUNNSA-N
XLogP4.80
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 54.80
H-Bond Donors ≤ 51
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'}

Analyze (1S,4S,6R,7S)-7-[(1E,3E,5E,7E,9E)-10-[(2S,3R,6R)-3-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]undeca-1,3,5,7,9-pentaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R,7S)-7-[(1E,3E,5E,7E,9E)-10-[(2S,3R,6R)-3-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]undeca-1,3,5,7,9-pentaenyl]-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,9E)-10-[(2S,3R,6R)-3-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]undeca-1,3,5,7,9-pentaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione (CID 24770745) is (1S,4S,6R,7S)-7-[(1E,3E,5E,7E,9E)-10-[(2S,3R,6R)-3-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]undeca-1,3,5,7,9-pentaenyl]-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,9E)-10-[(2S,3R,6R)-3-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]undeca-1,3,5,7,9-pentaenyl]-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,9E)-10-[(2S,3R,6R)-3-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]undeca-1,3,5,7,9-pentaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione is CC1=C[C@@](C)(O)[C@H](/C(C)=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,9E)-10-[(2S,3R,6R)-3-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]undeca-1,3,5,7,9-pentaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione?
The InChIKey is CVXQCMWFBBVLLA-AJRJFUNNSA-N. The full InChI is InChI=1S/C28H36O5/c1-18(23-27(6,31)17-19(2)21(4)32-23)15-13-11-9-8-10-12-14-16-26(5)24-20(3)22(29)28(26,7)25(30)33-24/h8-17,20-21,23-24,31H,1-7H3/b9-8+,12-10+,13-11+,16-14+,18-15+/t20-,21+,23-,24-,26+,27+,28-/m0/s1.
What are the key properties of (1S,4S,6R,7S)-7-[(1E,3E,5E,7E,9E)-10-[(2S,3R,6R)-3-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]undeca-1,3,5,7,9-pentaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione?
(1S,4S,6R,7S)-7-[(1E,3E,5E,7E,9E)-10-[(2S,3R,6R)-3-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]undeca-1,3,5,7,9-pentaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione has a molecular weight of 452.59 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 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,9E)-10-[(2S,3R,6R)-3-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]undeca-1,3,5,7,9-pentaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione is sourced from PubChem (CID 24770745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).