(3R)-3-[(E)-5-[2,4-bis(2-methylbut-3-en-2-yloxy)phenyl]-3-methylpent-3-enyl]-2,2-dimethyloxirane

C26H38O3 — CID 102433924

IUPAC(3R)-3-[(E)-5-[2,4-bis(2-methylbut-3-en-2-yloxy)phenyl]-3-methylpent-3-enyl]-2,2-dimethyloxirane
SMILESC=CC(C)(C)Oc1ccc(C/C=C(\C)CC[C@H]2OC2(C)C)c(OC(C)(C)C=C)c1
InChIInChI=1S/C26H38O3/c1-10-24(4,5)27-21-16-15-20(22(18-21)28-25(6,7)11-2)14-12-19(3)13-17-23-26(8,9)29-23/h10-12,15-16,18,23H,1-2,13-14,17H2,3-9H3/b19-12+/t23-/m1/s1
InChIKeyMMWAIULNASWRSV-NOPGXUSGSA-N
MW398.59 g/mol
LogP6.82
Rot. Bonds11

About (3R)-3-[(E)-5-[2,4-bis(2-methylbut-3-en-2-yloxy)phenyl]-3-methylpent-3-enyl]-2,2-dimethyloxirane

(3R)-3-[(E)-5-[2,4-bis(2-methylbut-3-en-2-yloxy)phenyl]-3-methylpent-3-enyl]-2,2-dimethyloxirane (PubChem CID 102433924) has the molecular formula C26H38O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is (3R)-3-[(E)-5-[2,4-bis(2-methylbut-3-en-2-yloxy)phenyl]-3-methylpent-3-enyl]-2,2-dimethyloxirane.

Molecular Properties

Compound Name(3R)-3-[(E)-5-[2,4-bis(2-methylbut-3-en-2-yloxy)phenyl]-3-methylpent-3-enyl]-2,2-dimethyloxirane
PubChem CID102433924
Molecular FormulaC26H38O3
Molecular Weight398.59 g/mol
Exact Mass398.28
IUPAC Name(3R)-3-[(E)-5-[2,4-bis(2-methylbut-3-en-2-yloxy)phenyl]-3-methylpent-3-enyl]-2,2-dimethyloxirane
SMILESC=CC(C)(C)Oc1ccc(C/C=C(\C)CC[C@H]2OC2(C)C)c(OC(C)(C)C=C)c1
InChIInChI=1S/C26H38O3/c1-10-24(4,5)27-21-16-15-20(22(18-21)28-25(6,7)11-2)14-12-19(3)13-17-23-26(8,9)29-23/h10-12,15-16,18,23H,1-2,13-14,17H2,3-9H3/b19-12+/t23-/m1/s1
InChIKeyMMWAIULNASWRSV-NOPGXUSGSA-N
XLogP6.82
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(E)-5-[2,4-bis(2-methylbut-3-en-2-yloxy)phenyl]-3-methylpent-3-enyl]-2,2-dimethyloxirane?
The IUPAC name of (3R)-3-[(E)-5-[2,4-bis(2-methylbut-3-en-2-yloxy)phenyl]-3-methylpent-3-enyl]-2,2-dimethyloxirane (CID 102433924) is (3R)-3-[(E)-5-[2,4-bis(2-methylbut-3-en-2-yloxy)phenyl]-3-methylpent-3-enyl]-2,2-dimethyloxirane.
What is the SMILES notation for (3R)-3-[(E)-5-[2,4-bis(2-methylbut-3-en-2-yloxy)phenyl]-3-methylpent-3-enyl]-2,2-dimethyloxirane?
The canonical SMILES for (3R)-3-[(E)-5-[2,4-bis(2-methylbut-3-en-2-yloxy)phenyl]-3-methylpent-3-enyl]-2,2-dimethyloxirane is C=CC(C)(C)Oc1ccc(C/C=C(\C)CC[C@H]2OC2(C)C)c(OC(C)(C)C=C)c1.
What is the InChIKey of (3R)-3-[(E)-5-[2,4-bis(2-methylbut-3-en-2-yloxy)phenyl]-3-methylpent-3-enyl]-2,2-dimethyloxirane?
The InChIKey is MMWAIULNASWRSV-NOPGXUSGSA-N. The full InChI is InChI=1S/C26H38O3/c1-10-24(4,5)27-21-16-15-20(22(18-21)28-25(6,7)11-2)14-12-19(3)13-17-23-26(8,9)29-23/h10-12,15-16,18,23H,1-2,13-14,17H2,3-9H3/b19-12+/t23-/m1/s1.
What are the key properties of (3R)-3-[(E)-5-[2,4-bis(2-methylbut-3-en-2-yloxy)phenyl]-3-methylpent-3-enyl]-2,2-dimethyloxirane?
(3R)-3-[(E)-5-[2,4-bis(2-methylbut-3-en-2-yloxy)phenyl]-3-methylpent-3-enyl]-2,2-dimethyloxirane has a molecular weight of 398.59 g/mol, XLogP of 6.82, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(E)-5-[2,4-bis(2-methylbut-3-en-2-yloxy)phenyl]-3-methylpent-3-enyl]-2,2-dimethyloxirane is sourced from PubChem (CID 102433924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).