9,15-dimethyl-3-methylidene-5,8-dioxatetracyclo[11.5.2.02,6.07,9]icos-12-en-4-one

C21H30O3 — CID 123735598

IUPAC9,15-dimethyl-3-methylidene-5,8-dioxatetracyclo[11.5.2.02,6.07,9]icos-12-en-4-one
SMILESC=C1C(=O)OC2C1C1CCCC(C)CC(=CCCC3(C)OC23)CC1
InChIInChI=1S/C21H30O3/c1-13-6-4-8-16-10-9-15(12-13)7-5-11-21(3)19(24-21)18-17(16)14(2)20(22)23-18/h7,13,16-19H,2,4-6,8-12H2,1,3H3
InChIKeyYURTUGGKFPNLQN-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.57
Rot. Bonds

About 9,15-dimethyl-3-methylidene-5,8-dioxatetracyclo[11.5.2.02,6.07,9]icos-12-en-4-one

9,15-dimethyl-3-methylidene-5,8-dioxatetracyclo[11.5.2.02,6.07,9]icos-12-en-4-one (PubChem CID 123735598) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is 9,15-dimethyl-3-methylidene-5,8-dioxatetracyclo[11.5.2.02,6.07,9]icos-12-en-4-one.

Molecular Properties

Compound Name9,15-dimethyl-3-methylidene-5,8-dioxatetracyclo[11.5.2.02,6.07,9]icos-12-en-4-one
PubChem CID123735598
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name9,15-dimethyl-3-methylidene-5,8-dioxatetracyclo[11.5.2.02,6.07,9]icos-12-en-4-one
SMILESC=C1C(=O)OC2C1C1CCCC(C)CC(=CCCC3(C)OC23)CC1
InChIInChI=1S/C21H30O3/c1-13-6-4-8-16-10-9-15(12-13)7-5-11-21(3)19(24-21)18-17(16)14(2)20(22)23-18/h7,13,16-19H,2,4-6,8-12H2,1,3H3
InChIKeyYURTUGGKFPNLQN-UHFFFAOYSA-N
XLogP4.57
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.57
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'}

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Frequently Asked Questions

What is the IUPAC name of 9,15-dimethyl-3-methylidene-5,8-dioxatetracyclo[11.5.2.02,6.07,9]icos-12-en-4-one?
The IUPAC name of 9,15-dimethyl-3-methylidene-5,8-dioxatetracyclo[11.5.2.02,6.07,9]icos-12-en-4-one (CID 123735598) is 9,15-dimethyl-3-methylidene-5,8-dioxatetracyclo[11.5.2.02,6.07,9]icos-12-en-4-one.
What is the SMILES notation for 9,15-dimethyl-3-methylidene-5,8-dioxatetracyclo[11.5.2.02,6.07,9]icos-12-en-4-one?
The canonical SMILES for 9,15-dimethyl-3-methylidene-5,8-dioxatetracyclo[11.5.2.02,6.07,9]icos-12-en-4-one is C=C1C(=O)OC2C1C1CCCC(C)CC(=CCCC3(C)OC23)CC1.
What is the InChIKey of 9,15-dimethyl-3-methylidene-5,8-dioxatetracyclo[11.5.2.02,6.07,9]icos-12-en-4-one?
The InChIKey is YURTUGGKFPNLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3/c1-13-6-4-8-16-10-9-15(12-13)7-5-11-21(3)19(24-21)18-17(16)14(2)20(22)23-18/h7,13,16-19H,2,4-6,8-12H2,1,3H3.
What are the key properties of 9,15-dimethyl-3-methylidene-5,8-dioxatetracyclo[11.5.2.02,6.07,9]icos-12-en-4-one?
9,15-dimethyl-3-methylidene-5,8-dioxatetracyclo[11.5.2.02,6.07,9]icos-12-en-4-one has a molecular weight of 330.47 g/mol, XLogP of 4.57, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,15-dimethyl-3-methylidene-5,8-dioxatetracyclo[11.5.2.02,6.07,9]icos-12-en-4-one is sourced from PubChem (CID 123735598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).