(1S,3R,7R,9R,13R)-9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one

C15H20O3 — CID 7078375

IUPAC(1S,3R,7R,9R,13R)-9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one
SMILESC=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(C)O[C@@]34C[C@H]12
InChIInChI=1S/C15H20O3/c1-9-10-7-15-13(2,8-11(10)17-12(9)16)5-4-6-14(15,3)18-15/h10-11H,1,4-8H2,2-3H3/t10-,11-,13-,14-,15+/m1/s1
InChIKeyBSZNUAGWEMADPW-BBIZWXPBSA-N
MW248.32 g/mol
LogP2.60
Rot. Bonds

About (1S,3R,7R,9R,13R)-9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one

(1S,3R,7R,9R,13R)-9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one (PubChem CID 7078375) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1S,3R,7R,9R,13R)-9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one.

Molecular Properties

Compound Name(1S,3R,7R,9R,13R)-9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one
PubChem CID7078375
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1S,3R,7R,9R,13R)-9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one
SMILESC=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(C)O[C@@]34C[C@H]12
InChIInChI=1S/C15H20O3/c1-9-10-7-15-13(2,8-11(10)17-12(9)16)5-4-6-14(15,3)18-15/h10-11H,1,4-8H2,2-3H3/t10-,11-,13-,14-,15+/m1/s1
InChIKeyBSZNUAGWEMADPW-BBIZWXPBSA-N
XLogP2.60
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (1S,3R,7R,9R,13R)-9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one?
The IUPAC name of (1S,3R,7R,9R,13R)-9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one (CID 7078375) is (1S,3R,7R,9R,13R)-9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one.
What is the SMILES notation for (1S,3R,7R,9R,13R)-9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one?
The canonical SMILES for (1S,3R,7R,9R,13R)-9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one is C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(C)O[C@@]34C[C@H]12.
What is the InChIKey of (1S,3R,7R,9R,13R)-9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one?
The InChIKey is BSZNUAGWEMADPW-BBIZWXPBSA-N. The full InChI is InChI=1S/C15H20O3/c1-9-10-7-15-13(2,8-11(10)17-12(9)16)5-4-6-14(15,3)18-15/h10-11H,1,4-8H2,2-3H3/t10-,11-,13-,14-,15+/m1/s1.
What are the key properties of (1S,3R,7R,9R,13R)-9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one?
(1S,3R,7R,9R,13R)-9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one has a molecular weight of 248.32 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7R,9R,13R)-9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one is sourced from PubChem (CID 7078375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).