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

C27H36O5 — CID 139583271

IUPAC(1S,4S,6R)-7-[(1E,3E,5E,7E)-8-[(2S,3S,6R)-2-methoxy-3,5,6-trimethyl-2,6-dihydropyran-3-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
SMILESCO[C@H]1O[C@H](C)C(C)=C[C@@]1(C)/C(C)=C/C=C/C=C/C=C/C1(C)[C@H]2OC(=O)[C@]1(C)C(=O)[C@@H]2C
InChIInChI=1S/C27H36O5/c1-17-16-25(5,24(30-8)31-20(17)4)18(2)14-12-10-9-11-13-15-26(6)22-19(3)21(28)27(26,7)23(29)32-22/h9-16,19-20,22,24H,1-8H3/b11-9+,12-10+,15-13+,18-14+/t19-,20+,22-,24-,25-,26?,27-/m0/s1
InChIKeySZIURECWIJTTNO-NKFCINIFSA-N
MW440.58 g/mol
LogP5.10
Rot. Bonds6

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

(1S,4S,6R)-7-[(1E,3E,5E,7E)-8-[(2S,3S,6R)-2-methoxy-3,5,6-trimethyl-2,6-dihydropyran-3-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione (PubChem CID 139583271) has the molecular formula C27H36O5 and a molecular weight of 440.58 g/mol. Its IUPAC name is (1S,4S,6R)-7-[(1E,3E,5E,7E)-8-[(2S,3S,6R)-2-methoxy-3,5,6-trimethyl-2,6-dihydropyran-3-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)-7-[(1E,3E,5E,7E)-8-[(2S,3S,6R)-2-methoxy-3,5,6-trimethyl-2,6-dihydropyran-3-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
PubChem CID139583271
Molecular FormulaC27H36O5
Molecular Weight440.58 g/mol
Exact Mass440.26
IUPAC Name(1S,4S,6R)-7-[(1E,3E,5E,7E)-8-[(2S,3S,6R)-2-methoxy-3,5,6-trimethyl-2,6-dihydropyran-3-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
SMILESCO[C@H]1O[C@H](C)C(C)=C[C@@]1(C)/C(C)=C/C=C/C=C/C=C/C1(C)[C@H]2OC(=O)[C@]1(C)C(=O)[C@@H]2C
InChIInChI=1S/C27H36O5/c1-17-16-25(5,24(30-8)31-20(17)4)18(2)14-12-10-9-11-13-15-26(6)22-19(3)21(28)27(26,7)23(29)32-22/h9-16,19-20,22,24H,1-8H3/b11-9+,12-10+,15-13+,18-14+/t19-,20+,22-,24-,25-,26?,27-/m0/s1
InChIKeySZIURECWIJTTNO-NKFCINIFSA-N
XLogP5.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 55.10
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)-7-[(1E,3E,5E,7E)-8-[(2S,3S,6R)-2-methoxy-3,5,6-trimethyl-2,6-dihydropyran-3-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)-7-[(1E,3E,5E,7E)-8-[(2S,3S,6R)-2-methoxy-3,5,6-trimethyl-2,6-dihydropyran-3-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione (CID 139583271) is (1S,4S,6R)-7-[(1E,3E,5E,7E)-8-[(2S,3S,6R)-2-methoxy-3,5,6-trimethyl-2,6-dihydropyran-3-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)-7-[(1E,3E,5E,7E)-8-[(2S,3S,6R)-2-methoxy-3,5,6-trimethyl-2,6-dihydropyran-3-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)-7-[(1E,3E,5E,7E)-8-[(2S,3S,6R)-2-methoxy-3,5,6-trimethyl-2,6-dihydropyran-3-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione is CO[C@H]1O[C@H](C)C(C)=C[C@@]1(C)/C(C)=C/C=C/C=C/C=C/C1(C)[C@H]2OC(=O)[C@]1(C)C(=O)[C@@H]2C.
What is the InChIKey of (1S,4S,6R)-7-[(1E,3E,5E,7E)-8-[(2S,3S,6R)-2-methoxy-3,5,6-trimethyl-2,6-dihydropyran-3-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione?
The InChIKey is SZIURECWIJTTNO-NKFCINIFSA-N. The full InChI is InChI=1S/C27H36O5/c1-17-16-25(5,24(30-8)31-20(17)4)18(2)14-12-10-9-11-13-15-26(6)22-19(3)21(28)27(26,7)23(29)32-22/h9-16,19-20,22,24H,1-8H3/b11-9+,12-10+,15-13+,18-14+/t19-,20+,22-,24-,25-,26?,27-/m0/s1.
What are the key properties of (1S,4S,6R)-7-[(1E,3E,5E,7E)-8-[(2S,3S,6R)-2-methoxy-3,5,6-trimethyl-2,6-dihydropyran-3-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione?
(1S,4S,6R)-7-[(1E,3E,5E,7E)-8-[(2S,3S,6R)-2-methoxy-3,5,6-trimethyl-2,6-dihydropyran-3-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 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6R)-7-[(1E,3E,5E,7E)-8-[(2S,3S,6R)-2-methoxy-3,5,6-trimethyl-2,6-dihydropyran-3-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 139583271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).