(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;furan-2,5-dione;spiro[bicyclo[2.2.1]hept-2-ene-5,4'-oxolane]-2'-one

C30H38O7 — CID 160780156

IUPAC(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;furan-2,5-dione;spiro[bicyclo[2.2.1]hept-2-ene-5,4'-oxolane]-2'-one
SMILESC=C(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.O=C1C=CC(=O)O1.O=C1CC2(CO1)CC1C=CC2C1
InChIInChI=1S/C16H24O2.C10H12O2.C4H2O3/c1-4-16(18-15(17)10(2)3)13-6-11-5-12(8-13)9-14(16)7-11;11-9-5-10(6-12-9)4-7-1-2-8(10)3-7;5-3-1-2-4(6)7-3/h11-14H,2,4-9H2,1,3H3;1-2,7-8H,3-6H2;1-2H
InChIKeySALWARNFHGHFHN-UHFFFAOYSA-N
MW510.63 g/mol
LogP4.85
Rot. Bonds3

About (2-ethyl-2-adamantyl) 2-methylprop-2-enoate;furan-2,5-dione;spiro[bicyclo[2.2.1]hept-2-ene-5,4'-oxolane]-2'-one

(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;furan-2,5-dione;spiro[bicyclo[2.2.1]hept-2-ene-5,4'-oxolane]-2'-one (PubChem CID 160780156) has the molecular formula C30H38O7 and a molecular weight of 510.63 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) 2-methylprop-2-enoate;furan-2,5-dione;spiro[bicyclo[2.2.1]hept-2-ene-5,4'-oxolane]-2'-one.

Molecular Properties

Compound Name(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;furan-2,5-dione;spiro[bicyclo[2.2.1]hept-2-ene-5,4'-oxolane]-2'-one
PubChem CID160780156
Molecular FormulaC30H38O7
Molecular Weight510.63 g/mol
Exact Mass510.26
IUPAC Name(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;furan-2,5-dione;spiro[bicyclo[2.2.1]hept-2-ene-5,4'-oxolane]-2'-one
SMILESC=C(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.O=C1C=CC(=O)O1.O=C1CC2(CO1)CC1C=CC2C1
InChIInChI=1S/C16H24O2.C10H12O2.C4H2O3/c1-4-16(18-15(17)10(2)3)13-6-11-5-12(8-13)9-14(16)7-11;11-9-5-10(6-12-9)4-7-1-2-8(10)3-7;5-3-1-2-4(6)7-3/h11-14H,2,4-9H2,1,3H3;1-2,7-8H,3-6H2;1-2H
InChIKeySALWARNFHGHFHN-UHFFFAOYSA-N
XLogP4.85
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2-ethyl-2-adamantyl) 2-methylprop-2-enoate;furan-2,5-dione;spiro[bicyclo[2.2.1]hept-2-ene-5,4'-oxolane]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-adamantyl) 2-methylprop-2-enoate;furan-2,5-dione;spiro[bicyclo[2.2.1]hept-2-ene-5,4'-oxolane]-2'-one?
The IUPAC name of (2-ethyl-2-adamantyl) 2-methylprop-2-enoate;furan-2,5-dione;spiro[bicyclo[2.2.1]hept-2-ene-5,4'-oxolane]-2'-one (CID 160780156) is (2-ethyl-2-adamantyl) 2-methylprop-2-enoate;furan-2,5-dione;spiro[bicyclo[2.2.1]hept-2-ene-5,4'-oxolane]-2'-one.
What is the SMILES notation for (2-ethyl-2-adamantyl) 2-methylprop-2-enoate;furan-2,5-dione;spiro[bicyclo[2.2.1]hept-2-ene-5,4'-oxolane]-2'-one?
The canonical SMILES for (2-ethyl-2-adamantyl) 2-methylprop-2-enoate;furan-2,5-dione;spiro[bicyclo[2.2.1]hept-2-ene-5,4'-oxolane]-2'-one is C=C(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.O=C1C=CC(=O)O1.O=C1CC2(CO1)CC1C=CC2C1.
What is the InChIKey of (2-ethyl-2-adamantyl) 2-methylprop-2-enoate;furan-2,5-dione;spiro[bicyclo[2.2.1]hept-2-ene-5,4'-oxolane]-2'-one?
The InChIKey is SALWARNFHGHFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2.C10H12O2.C4H2O3/c1-4-16(18-15(17)10(2)3)13-6-11-5-12(8-13)9-14(16)7-11;11-9-5-10(6-12-9)4-7-1-2-8(10)3-7;5-3-1-2-4(6)7-3/h11-14H,2,4-9H2,1,3H3;1-2,7-8H,3-6H2;1-2H.
What are the key properties of (2-ethyl-2-adamantyl) 2-methylprop-2-enoate;furan-2,5-dione;spiro[bicyclo[2.2.1]hept-2-ene-5,4'-oxolane]-2'-one?
(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;furan-2,5-dione;spiro[bicyclo[2.2.1]hept-2-ene-5,4'-oxolane]-2'-one has a molecular weight of 510.63 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-adamantyl) 2-methylprop-2-enoate;furan-2,5-dione;spiro[bicyclo[2.2.1]hept-2-ene-5,4'-oxolane]-2'-one is sourced from PubChem (CID 160780156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).