(1S,3R,7S,10S,13R)-13-methyl-4,9-dimethylidene-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-5-one

C15H18O3 — CID 14707713

IUPAC(1S,3R,7S,10S,13R)-13-methyl-4,9-dimethylidene-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-5-one
SMILESC=C1C(=O)O[C@H]2CC(=C)[C@@H]3CC[C@@]4(C)O[C@@]34C[C@H]12
InChIInChI=1S/C15H18O3/c1-8-6-12-10(9(2)13(16)17-12)7-15-11(8)4-5-14(15,3)18-15/h10-12H,1-2,4-7H2,3H3/t10-,11+,12+,14-,15+/m1/s1
InChIKeyPMSRALCKSSJQPQ-NUNXZZDCSA-N
MW246.31 g/mol
LogP2.37
Rot. Bonds

About (1S,3R,7S,10S,13R)-13-methyl-4,9-dimethylidene-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-5-one

(1S,3R,7S,10S,13R)-13-methyl-4,9-dimethylidene-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-5-one (PubChem CID 14707713) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (1S,3R,7S,10S,13R)-13-methyl-4,9-dimethylidene-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-5-one.

Molecular Properties

Compound Name(1S,3R,7S,10S,13R)-13-methyl-4,9-dimethylidene-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-5-one
PubChem CID14707713
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(1S,3R,7S,10S,13R)-13-methyl-4,9-dimethylidene-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-5-one
SMILESC=C1C(=O)O[C@H]2CC(=C)[C@@H]3CC[C@@]4(C)O[C@@]34C[C@H]12
InChIInChI=1S/C15H18O3/c1-8-6-12-10(9(2)13(16)17-12)7-15-11(8)4-5-14(15,3)18-15/h10-12H,1-2,4-7H2,3H3/t10-,11+,12+,14-,15+/m1/s1
InChIKeyPMSRALCKSSJQPQ-NUNXZZDCSA-N
XLogP2.37
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.37
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 (1S,3R,7S,10S,13R)-13-methyl-4,9-dimethylidene-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-5-one?
The IUPAC name of (1S,3R,7S,10S,13R)-13-methyl-4,9-dimethylidene-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-5-one (CID 14707713) is (1S,3R,7S,10S,13R)-13-methyl-4,9-dimethylidene-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-5-one.
What is the SMILES notation for (1S,3R,7S,10S,13R)-13-methyl-4,9-dimethylidene-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-5-one?
The canonical SMILES for (1S,3R,7S,10S,13R)-13-methyl-4,9-dimethylidene-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-5-one is C=C1C(=O)O[C@H]2CC(=C)[C@@H]3CC[C@@]4(C)O[C@@]34C[C@H]12.
What is the InChIKey of (1S,3R,7S,10S,13R)-13-methyl-4,9-dimethylidene-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-5-one?
The InChIKey is PMSRALCKSSJQPQ-NUNXZZDCSA-N. The full InChI is InChI=1S/C15H18O3/c1-8-6-12-10(9(2)13(16)17-12)7-15-11(8)4-5-14(15,3)18-15/h10-12H,1-2,4-7H2,3H3/t10-,11+,12+,14-,15+/m1/s1.
What are the key properties of (1S,3R,7S,10S,13R)-13-methyl-4,9-dimethylidene-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-5-one?
(1S,3R,7S,10S,13R)-13-methyl-4,9-dimethylidene-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-5-one has a molecular weight of 246.31 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7S,10S,13R)-13-methyl-4,9-dimethylidene-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-5-one is sourced from PubChem (CID 14707713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).