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

C29H38O5 — CID 54590540

IUPAC(1S,4S,6R,7S)-7-[(1E,3E,5E,7E,9E)-10-[(2S,5R,6R)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]-2-methylundeca-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)O[C@H]1/C(C)=C/C=C/C=C/C=C/C(C)=C/[C@]1(C)[C@H]2OC(=O)[C@]1(C)C(=O)[C@@H]2C
InChIInChI=1S/C29H38O5/c1-18(16-27(6)25-21(4)24(30)29(27,8)26(31)34-25)14-12-10-9-11-13-15-19(2)23-20(3)17-28(7,32)22(5)33-23/h9-17,21-23,25,32H,1-8H3/b10-9+,13-11+,14-12+,18-16+,19-15+/t21-,22+,23-,25-,27+,28+,29-/m0/s1
InChIKeyRHXSRISAJFLIHS-WQEIKUNISA-N
MW466.62 g/mol
LogP5.19
Rot. Bonds6

About (1S,4S,6R,7S)-7-[(1E,3E,5E,7E,9E)-10-[(2S,5R,6R)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]-2-methylundeca-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,5R,6R)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]-2-methylundeca-1,3,5,7,9-pentaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione (PubChem CID 54590540) has the molecular formula C29H38O5 and a molecular weight of 466.62 g/mol. Its IUPAC name is (1S,4S,6R,7S)-7-[(1E,3E,5E,7E,9E)-10-[(2S,5R,6R)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]-2-methylundeca-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,5R,6R)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]-2-methylundeca-1,3,5,7,9-pentaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
PubChem CID54590540
Molecular FormulaC29H38O5
Molecular Weight466.62 g/mol
Exact Mass466.27
IUPAC Name(1S,4S,6R,7S)-7-[(1E,3E,5E,7E,9E)-10-[(2S,5R,6R)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]-2-methylundeca-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)O[C@H]1/C(C)=C/C=C/C=C/C=C/C(C)=C/[C@]1(C)[C@H]2OC(=O)[C@]1(C)C(=O)[C@@H]2C
InChIInChI=1S/C29H38O5/c1-18(16-27(6)25-21(4)24(30)29(27,8)26(31)34-25)14-12-10-9-11-13-15-19(2)23-20(3)17-28(7,32)22(5)33-23/h9-17,21-23,25,32H,1-8H3/b10-9+,13-11+,14-12+,18-16+,19-15+/t21-,22+,23-,25-,27+,28+,29-/m0/s1
InChIKeyRHXSRISAJFLIHS-WQEIKUNISA-N
XLogP5.19
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 55.19
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,5R,6R)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]-2-methylundeca-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,5R,6R)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]-2-methylundeca-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,5R,6R)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]-2-methylundeca-1,3,5,7,9-pentaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione (CID 54590540) is (1S,4S,6R,7S)-7-[(1E,3E,5E,7E,9E)-10-[(2S,5R,6R)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]-2-methylundeca-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,5R,6R)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]-2-methylundeca-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,5R,6R)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]-2-methylundeca-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)O[C@H]1/C(C)=C/C=C/C=C/C=C/C(C)=C/[C@]1(C)[C@H]2OC(=O)[C@]1(C)C(=O)[C@@H]2C.
What is the InChIKey of (1S,4S,6R,7S)-7-[(1E,3E,5E,7E,9E)-10-[(2S,5R,6R)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]-2-methylundeca-1,3,5,7,9-pentaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione?
The InChIKey is RHXSRISAJFLIHS-WQEIKUNISA-N. The full InChI is InChI=1S/C29H38O5/c1-18(16-27(6)25-21(4)24(30)29(27,8)26(31)34-25)14-12-10-9-11-13-15-19(2)23-20(3)17-28(7,32)22(5)33-23/h9-17,21-23,25,32H,1-8H3/b10-9+,13-11+,14-12+,18-16+,19-15+/t21-,22+,23-,25-,27+,28+,29-/m0/s1.
What are the key properties of (1S,4S,6R,7S)-7-[(1E,3E,5E,7E,9E)-10-[(2S,5R,6R)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]-2-methylundeca-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,5R,6R)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]-2-methylundeca-1,3,5,7,9-pentaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione has a molecular weight of 466.62 g/mol, XLogP of 5.19, 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,5R,6R)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]-2-methylundeca-1,3,5,7,9-pentaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione is sourced from PubChem (CID 54590540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).