(1R,5R,10R,13R,14R)-5,10-dimethyl-14-(3-methylidene-2-oxopent-4-enyl)-7,9-dioxatetracyclo[8.3.1.01,8.05,13]tetradec-11-en-6-one

C20H24O4 — CID 101366217

IUPAC(1R,5R,10R,13R,14R)-5,10-dimethyl-14-(3-methylidene-2-oxopent-4-enyl)-7,9-dioxatetracyclo[8.3.1.01,8.05,13]tetradec-11-en-6-one
SMILESC=CC(=C)C(=O)C[C@@H]1[C@]23CCC[C@@]4(C)C(=O)OC2O[C@]1(C)C=C[C@H]34
InChIInChI=1S/C20H24O4/c1-5-12(2)13(21)11-15-19(4)10-7-14-18(3)8-6-9-20(14,15)17(24-19)23-16(18)22/h5,7,10,14-15,17H,1-2,6,8-9,11H2,3-4H3/t14-,15-,17?,18+,19+,20+/m0/s1
InChIKeyXHDGKVNSDAWICW-SHUSYBTNSA-N
MW328.41 g/mol
LogP3.34
Rot. Bonds4

About (1R,5R,10R,13R,14R)-5,10-dimethyl-14-(3-methylidene-2-oxopent-4-enyl)-7,9-dioxatetracyclo[8.3.1.01,8.05,13]tetradec-11-en-6-one

(1R,5R,10R,13R,14R)-5,10-dimethyl-14-(3-methylidene-2-oxopent-4-enyl)-7,9-dioxatetracyclo[8.3.1.01,8.05,13]tetradec-11-en-6-one (PubChem CID 101366217) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is (1R,5R,10R,13R,14R)-5,10-dimethyl-14-(3-methylidene-2-oxopent-4-enyl)-7,9-dioxatetracyclo[8.3.1.01,8.05,13]tetradec-11-en-6-one.

Molecular Properties

Compound Name(1R,5R,10R,13R,14R)-5,10-dimethyl-14-(3-methylidene-2-oxopent-4-enyl)-7,9-dioxatetracyclo[8.3.1.01,8.05,13]tetradec-11-en-6-one
PubChem CID101366217
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name(1R,5R,10R,13R,14R)-5,10-dimethyl-14-(3-methylidene-2-oxopent-4-enyl)-7,9-dioxatetracyclo[8.3.1.01,8.05,13]tetradec-11-en-6-one
SMILESC=CC(=C)C(=O)C[C@@H]1[C@]23CCC[C@@]4(C)C(=O)OC2O[C@]1(C)C=C[C@H]34
InChIInChI=1S/C20H24O4/c1-5-12(2)13(21)11-15-19(4)10-7-14-18(3)8-6-9-20(14,15)17(24-19)23-16(18)22/h5,7,10,14-15,17H,1-2,6,8-9,11H2,3-4H3/t14-,15-,17?,18+,19+,20+/m0/s1
InChIKeyXHDGKVNSDAWICW-SHUSYBTNSA-N
XLogP3.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,10R,13R,14R)-5,10-dimethyl-14-(3-methylidene-2-oxopent-4-enyl)-7,9-dioxatetracyclo[8.3.1.01,8.05,13]tetradec-11-en-6-one?
The IUPAC name of (1R,5R,10R,13R,14R)-5,10-dimethyl-14-(3-methylidene-2-oxopent-4-enyl)-7,9-dioxatetracyclo[8.3.1.01,8.05,13]tetradec-11-en-6-one (CID 101366217) is (1R,5R,10R,13R,14R)-5,10-dimethyl-14-(3-methylidene-2-oxopent-4-enyl)-7,9-dioxatetracyclo[8.3.1.01,8.05,13]tetradec-11-en-6-one.
What is the SMILES notation for (1R,5R,10R,13R,14R)-5,10-dimethyl-14-(3-methylidene-2-oxopent-4-enyl)-7,9-dioxatetracyclo[8.3.1.01,8.05,13]tetradec-11-en-6-one?
The canonical SMILES for (1R,5R,10R,13R,14R)-5,10-dimethyl-14-(3-methylidene-2-oxopent-4-enyl)-7,9-dioxatetracyclo[8.3.1.01,8.05,13]tetradec-11-en-6-one is C=CC(=C)C(=O)C[C@@H]1[C@]23CCC[C@@]4(C)C(=O)OC2O[C@]1(C)C=C[C@H]34.
What is the InChIKey of (1R,5R,10R,13R,14R)-5,10-dimethyl-14-(3-methylidene-2-oxopent-4-enyl)-7,9-dioxatetracyclo[8.3.1.01,8.05,13]tetradec-11-en-6-one?
The InChIKey is XHDGKVNSDAWICW-SHUSYBTNSA-N. The full InChI is InChI=1S/C20H24O4/c1-5-12(2)13(21)11-15-19(4)10-7-14-18(3)8-6-9-20(14,15)17(24-19)23-16(18)22/h5,7,10,14-15,17H,1-2,6,8-9,11H2,3-4H3/t14-,15-,17?,18+,19+,20+/m0/s1.
What are the key properties of (1R,5R,10R,13R,14R)-5,10-dimethyl-14-(3-methylidene-2-oxopent-4-enyl)-7,9-dioxatetracyclo[8.3.1.01,8.05,13]tetradec-11-en-6-one?
(1R,5R,10R,13R,14R)-5,10-dimethyl-14-(3-methylidene-2-oxopent-4-enyl)-7,9-dioxatetracyclo[8.3.1.01,8.05,13]tetradec-11-en-6-one has a molecular weight of 328.41 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,10R,13R,14R)-5,10-dimethyl-14-(3-methylidene-2-oxopent-4-enyl)-7,9-dioxatetracyclo[8.3.1.01,8.05,13]tetradec-11-en-6-one is sourced from PubChem (CID 101366217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).