(1S,4S,7R)-7-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl)-1,3,3-trimethyl-2-oxabicyclo[2.2.1]heptane

C40H56O — CID 91241895

IUPAC(1S,4S,7R)-7-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl)-1,3,3-trimethyl-2-oxabicyclo[2.2.1]heptane
SMILESCC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@@H]2CC[C@]1(C)OC2(C)C
InChIInChI=1S/C40H56O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-38-37-29-30-40(38,10)41-39(37,8)9/h11-12,14-19,21-28,37-38H,13,20,29-30H2,1-10H3/t37-,38+,40-/m0/s1
InChIKeyVNEVDEMNEPQFPA-HIERITDVSA-N
MW552.89 g/mol
LogP11.84
Rot. Bonds13

About (1S,4S,7R)-7-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl)-1,3,3-trimethyl-2-oxabicyclo[2.2.1]heptane

(1S,4S,7R)-7-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl)-1,3,3-trimethyl-2-oxabicyclo[2.2.1]heptane (PubChem CID 91241895) has the molecular formula C40H56O and a molecular weight of 552.89 g/mol. Its IUPAC name is (1S,4S,7R)-7-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl)-1,3,3-trimethyl-2-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S,7R)-7-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl)-1,3,3-trimethyl-2-oxabicyclo[2.2.1]heptane
PubChem CID91241895
Molecular FormulaC40H56O
Molecular Weight552.89 g/mol
Exact Mass552.43
IUPAC Name(1S,4S,7R)-7-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl)-1,3,3-trimethyl-2-oxabicyclo[2.2.1]heptane
SMILESCC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@@H]2CC[C@]1(C)OC2(C)C
InChIInChI=1S/C40H56O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-38-37-29-30-40(38,10)41-39(37,8)9/h11-12,14-19,21-28,37-38H,13,20,29-30H2,1-10H3/t37-,38+,40-/m0/s1
InChIKeyVNEVDEMNEPQFPA-HIERITDVSA-N
XLogP11.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.89
LogP ≤ 511.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1S,4S,7R)-7-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl)-1,3,3-trimethyl-2-oxabicyclo[2.2.1]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,7R)-7-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl)-1,3,3-trimethyl-2-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S,7R)-7-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl)-1,3,3-trimethyl-2-oxabicyclo[2.2.1]heptane (CID 91241895) is (1S,4S,7R)-7-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl)-1,3,3-trimethyl-2-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S,7R)-7-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl)-1,3,3-trimethyl-2-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S,7R)-7-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl)-1,3,3-trimethyl-2-oxabicyclo[2.2.1]heptane is CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@@H]2CC[C@]1(C)OC2(C)C.
What is the InChIKey of (1S,4S,7R)-7-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl)-1,3,3-trimethyl-2-oxabicyclo[2.2.1]heptane?
The InChIKey is VNEVDEMNEPQFPA-HIERITDVSA-N. The full InChI is InChI=1S/C40H56O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-38-37-29-30-40(38,10)41-39(37,8)9/h11-12,14-19,21-28,37-38H,13,20,29-30H2,1-10H3/t37-,38+,40-/m0/s1.
What are the key properties of (1S,4S,7R)-7-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl)-1,3,3-trimethyl-2-oxabicyclo[2.2.1]heptane?
(1S,4S,7R)-7-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl)-1,3,3-trimethyl-2-oxabicyclo[2.2.1]heptane has a molecular weight of 552.89 g/mol, XLogP of 11.84, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7R)-7-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl)-1,3,3-trimethyl-2-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 91241895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).