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

C26H32O4 — CID 134136778

IUPAC(1S,4S,6R,7S)-7-[(1E,3E,5E,7E)-8-[(2S,6S)-3,6-dimethyl-5-methylidene-2H-pyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
SMILESC=C1C=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/C26H32O4/c1-16(21-18(3)15-17(2)20(5)29-21)13-11-9-8-10-12-14-25(6)23-19(4)22(27)26(25,7)24(28)30-23/h8-15,19-21,23H,2H2,1,3-7H3/b10-8+,11-9+,14-12+,16-13+/t19-,20-,21-,23-,25+,26-/m0/s1
InChIKeyKOLYMIXVPBUCMY-RFYDWFOGSA-N
MW408.54 g/mol
LogP5.05
Rot. Bonds5

About (1S,4S,6R,7S)-7-[(1E,3E,5E,7E)-8-[(2S,6S)-3,6-dimethyl-5-methylidene-2H-pyran-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,6S)-3,6-dimethyl-5-methylidene-2H-pyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione (PubChem CID 134136778) has the molecular formula C26H32O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is (1S,4S,6R,7S)-7-[(1E,3E,5E,7E)-8-[(2S,6S)-3,6-dimethyl-5-methylidene-2H-pyran-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,6S)-3,6-dimethyl-5-methylidene-2H-pyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
PubChem CID134136778
Molecular FormulaC26H32O4
Molecular Weight408.54 g/mol
Exact Mass408.23
IUPAC Name(1S,4S,6R,7S)-7-[(1E,3E,5E,7E)-8-[(2S,6S)-3,6-dimethyl-5-methylidene-2H-pyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
SMILESC=C1C=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/C26H32O4/c1-16(21-18(3)15-17(2)20(5)29-21)13-11-9-8-10-12-14-25(6)23-19(4)22(27)26(25,7)24(28)30-23/h8-15,19-21,23H,2H2,1,3-7H3/b10-8+,11-9+,14-12+,16-13+/t19-,20-,21-,23-,25+,26-/m0/s1
InChIKeyKOLYMIXVPBUCMY-RFYDWFOGSA-N
XLogP5.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4S,6R,7S)-7-[(1E,3E,5E,7E)-8-[(2S,6S)-3,6-dimethyl-5-methylidene-2H-pyran-2-yl]nona-1,3,5,7-tetraenyl]-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)-8-[(2S,6S)-3,6-dimethyl-5-methylidene-2H-pyran-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,6S)-3,6-dimethyl-5-methylidene-2H-pyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione (CID 134136778) is (1S,4S,6R,7S)-7-[(1E,3E,5E,7E)-8-[(2S,6S)-3,6-dimethyl-5-methylidene-2H-pyran-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,6S)-3,6-dimethyl-5-methylidene-2H-pyran-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,6S)-3,6-dimethyl-5-methylidene-2H-pyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione is C=C1C=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,6S)-3,6-dimethyl-5-methylidene-2H-pyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione?
The InChIKey is KOLYMIXVPBUCMY-RFYDWFOGSA-N. The full InChI is InChI=1S/C26H32O4/c1-16(21-18(3)15-17(2)20(5)29-21)13-11-9-8-10-12-14-25(6)23-19(4)22(27)26(25,7)24(28)30-23/h8-15,19-21,23H,2H2,1,3-7H3/b10-8+,11-9+,14-12+,16-13+/t19-,20-,21-,23-,25+,26-/m0/s1.
What are the key properties of (1S,4S,6R,7S)-7-[(1E,3E,5E,7E)-8-[(2S,6S)-3,6-dimethyl-5-methylidene-2H-pyran-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,6S)-3,6-dimethyl-5-methylidene-2H-pyran-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 408.54 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6R,7S)-7-[(1E,3E,5E,7E)-8-[(2S,6S)-3,6-dimethyl-5-methylidene-2H-pyran-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 134136778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).