(4,7-dimethyl-1a-propan-2-yl-2,3,4,4a,5,6-hexahydronaphtho[4a,5-b]oxiren-5-yl) 2-methylbut-2-enoate

C20H30O3 — CID 162994260

IUPAC(4,7-dimethyl-1a-propan-2-yl-2,3,4,4a,5,6-hexahydronaphtho[4a,5-b]oxiren-5-yl) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1CC(C)=CC23OC2(C(C)C)CCC(C)C13
InChIInChI=1S/C20H30O3/c1-7-14(5)18(21)22-16-10-13(4)11-20-17(16)15(6)8-9-19(20,23-20)12(2)3/h7,11-12,15-17H,8-10H2,1-6H3
InChIKeyAJAXEPRSYKWNTR-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.42
Rot. Bonds3

About (4,7-dimethyl-1a-propan-2-yl-2,3,4,4a,5,6-hexahydronaphtho[4a,5-b]oxiren-5-yl) 2-methylbut-2-enoate

(4,7-dimethyl-1a-propan-2-yl-2,3,4,4a,5,6-hexahydronaphtho[4a,5-b]oxiren-5-yl) 2-methylbut-2-enoate (PubChem CID 162994260) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (4,7-dimethyl-1a-propan-2-yl-2,3,4,4a,5,6-hexahydronaphtho[4a,5-b]oxiren-5-yl) 2-methylbut-2-enoate.

Molecular Properties

Compound Name(4,7-dimethyl-1a-propan-2-yl-2,3,4,4a,5,6-hexahydronaphtho[4a,5-b]oxiren-5-yl) 2-methylbut-2-enoate
PubChem CID162994260
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(4,7-dimethyl-1a-propan-2-yl-2,3,4,4a,5,6-hexahydronaphtho[4a,5-b]oxiren-5-yl) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1CC(C)=CC23OC2(C(C)C)CCC(C)C13
InChIInChI=1S/C20H30O3/c1-7-14(5)18(21)22-16-10-13(4)11-20-17(16)15(6)8-9-19(20,23-20)12(2)3/h7,11-12,15-17H,8-10H2,1-6H3
InChIKeyAJAXEPRSYKWNTR-UHFFFAOYSA-N
XLogP4.42
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (4,7-dimethyl-1a-propan-2-yl-2,3,4,4a,5,6-hexahydronaphtho[4a,5-b]oxiren-5-yl) 2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4,7-dimethyl-1a-propan-2-yl-2,3,4,4a,5,6-hexahydronaphtho[4a,5-b]oxiren-5-yl) 2-methylbut-2-enoate?
The IUPAC name of (4,7-dimethyl-1a-propan-2-yl-2,3,4,4a,5,6-hexahydronaphtho[4a,5-b]oxiren-5-yl) 2-methylbut-2-enoate (CID 162994260) is (4,7-dimethyl-1a-propan-2-yl-2,3,4,4a,5,6-hexahydronaphtho[4a,5-b]oxiren-5-yl) 2-methylbut-2-enoate.
What is the SMILES notation for (4,7-dimethyl-1a-propan-2-yl-2,3,4,4a,5,6-hexahydronaphtho[4a,5-b]oxiren-5-yl) 2-methylbut-2-enoate?
The canonical SMILES for (4,7-dimethyl-1a-propan-2-yl-2,3,4,4a,5,6-hexahydronaphtho[4a,5-b]oxiren-5-yl) 2-methylbut-2-enoate is CC=C(C)C(=O)OC1CC(C)=CC23OC2(C(C)C)CCC(C)C13.
What is the InChIKey of (4,7-dimethyl-1a-propan-2-yl-2,3,4,4a,5,6-hexahydronaphtho[4a,5-b]oxiren-5-yl) 2-methylbut-2-enoate?
The InChIKey is AJAXEPRSYKWNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-7-14(5)18(21)22-16-10-13(4)11-20-17(16)15(6)8-9-19(20,23-20)12(2)3/h7,11-12,15-17H,8-10H2,1-6H3.
What are the key properties of (4,7-dimethyl-1a-propan-2-yl-2,3,4,4a,5,6-hexahydronaphtho[4a,5-b]oxiren-5-yl) 2-methylbut-2-enoate?
(4,7-dimethyl-1a-propan-2-yl-2,3,4,4a,5,6-hexahydronaphtho[4a,5-b]oxiren-5-yl) 2-methylbut-2-enoate has a molecular weight of 318.46 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,7-dimethyl-1a-propan-2-yl-2,3,4,4a,5,6-hexahydronaphtho[4a,5-b]oxiren-5-yl) 2-methylbut-2-enoate is sourced from PubChem (CID 162994260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).