(7R)-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-hydroxy-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

C26H34O5 — CID 139585604

IUPAC(7R)-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-hydroxy-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
SMILESCC1=C[C@@](C)(O)[C@H](C)O[C@H]1/C(C)=C/C=C/C=C/C=C/[C@@]1(C)C2OC(=O)C1(C)C(=O)C2C
InChIInChI=1S/C26H34O5/c1-16(20-17(2)15-25(6,29)19(4)30-20)13-11-9-8-10-12-14-24(5)22-18(3)21(27)26(24,7)23(28)31-22/h8-15,18-20,22,29H,1-7H3/b10-8+,11-9+,14-12+,16-13+/t18?,19-,20-,22?,24-,25+,26?/m0/s1
InChIKeyOIAYQCKIWDEKOE-VIQAJCJBSA-N
MW426.55 g/mol
LogP4.24
Rot. Bonds5

About (7R)-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-hydroxy-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

(7R)-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-hydroxy-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 139585604) has the molecular formula C26H34O5 and a molecular weight of 426.55 g/mol. Its IUPAC name is (7R)-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-hydroxy-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(7R)-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-hydroxy-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 CID139585604
Molecular FormulaC26H34O5
Molecular Weight426.55 g/mol
Exact Mass426.24
IUPAC Name(7R)-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-hydroxy-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
SMILESCC1=C[C@@](C)(O)[C@H](C)O[C@H]1/C(C)=C/C=C/C=C/C=C/[C@@]1(C)C2OC(=O)C1(C)C(=O)C2C
InChIInChI=1S/C26H34O5/c1-16(20-17(2)15-25(6,29)19(4)30-20)13-11-9-8-10-12-14-24(5)22-18(3)21(27)26(24,7)23(28)31-22/h8-15,18-20,22,29H,1-7H3/b10-8+,11-9+,14-12+,16-13+/t18?,19-,20-,22?,24-,25+,26?/m0/s1
InChIKeyOIAYQCKIWDEKOE-VIQAJCJBSA-N
XLogP4.24
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 54.24
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'}

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-hydroxy-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 (7R)-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-hydroxy-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 139585604) is (7R)-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-hydroxy-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 (7R)-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-hydroxy-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 (7R)-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-hydroxy-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 CC1=C[C@@](C)(O)[C@H](C)O[C@H]1/C(C)=C/C=C/C=C/C=C/[C@@]1(C)C2OC(=O)C1(C)C(=O)C2C.
What is the InChIKey of (7R)-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-hydroxy-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 OIAYQCKIWDEKOE-VIQAJCJBSA-N. The full InChI is InChI=1S/C26H34O5/c1-16(20-17(2)15-25(6,29)19(4)30-20)13-11-9-8-10-12-14-24(5)22-18(3)21(27)26(24,7)23(28)31-22/h8-15,18-20,22,29H,1-7H3/b10-8+,11-9+,14-12+,16-13+/t18?,19-,20-,22?,24-,25+,26?/m0/s1.
What are the key properties of (7R)-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-hydroxy-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?
(7R)-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-hydroxy-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 426.55 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-hydroxy-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 139585604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).