(4R,6S,9S,10S)-6-methyl-9-prop-1-en-2-yl-5,11-dioxatricyclo[8.2.1.04,6]tridec-1(13)-en-12-one

C15H20O3 — CID 155519481

IUPAC(4R,6S,9S,10S)-6-methyl-9-prop-1-en-2-yl-5,11-dioxatricyclo[8.2.1.04,6]tridec-1(13)-en-12-one
SMILESC=C(C)[C@@H]1CC[C@]2(C)O[C@@H]2CCC2=C[C@@H]1OC2=O
InChIInChI=1S/C15H20O3/c1-9(2)11-6-7-15(3)13(18-15)5-4-10-8-12(11)17-14(10)16/h8,11-13H,1,4-7H2,2-3H3/t11-,12-,13+,15-/m0/s1
InChIKeyKJOSPIVZKJZWOW-XPCVCDNBSA-N
MW248.32 g/mol
LogP2.76
Rot. Bonds1

About (4R,6S,9S,10S)-6-methyl-9-prop-1-en-2-yl-5,11-dioxatricyclo[8.2.1.04,6]tridec-1(13)-en-12-one

(4R,6S,9S,10S)-6-methyl-9-prop-1-en-2-yl-5,11-dioxatricyclo[8.2.1.04,6]tridec-1(13)-en-12-one (PubChem CID 155519481) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (4R,6S,9S,10S)-6-methyl-9-prop-1-en-2-yl-5,11-dioxatricyclo[8.2.1.04,6]tridec-1(13)-en-12-one.

Molecular Properties

Compound Name(4R,6S,9S,10S)-6-methyl-9-prop-1-en-2-yl-5,11-dioxatricyclo[8.2.1.04,6]tridec-1(13)-en-12-one
PubChem CID155519481
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(4R,6S,9S,10S)-6-methyl-9-prop-1-en-2-yl-5,11-dioxatricyclo[8.2.1.04,6]tridec-1(13)-en-12-one
SMILESC=C(C)[C@@H]1CC[C@]2(C)O[C@@H]2CCC2=C[C@@H]1OC2=O
InChIInChI=1S/C15H20O3/c1-9(2)11-6-7-15(3)13(18-15)5-4-10-8-12(11)17-14(10)16/h8,11-13H,1,4-7H2,2-3H3/t11-,12-,13+,15-/m0/s1
InChIKeyKJOSPIVZKJZWOW-XPCVCDNBSA-N
XLogP2.76
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (4R,6S,9S,10S)-6-methyl-9-prop-1-en-2-yl-5,11-dioxatricyclo[8.2.1.04,6]tridec-1(13)-en-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6S,9S,10S)-6-methyl-9-prop-1-en-2-yl-5,11-dioxatricyclo[8.2.1.04,6]tridec-1(13)-en-12-one?
The IUPAC name of (4R,6S,9S,10S)-6-methyl-9-prop-1-en-2-yl-5,11-dioxatricyclo[8.2.1.04,6]tridec-1(13)-en-12-one (CID 155519481) is (4R,6S,9S,10S)-6-methyl-9-prop-1-en-2-yl-5,11-dioxatricyclo[8.2.1.04,6]tridec-1(13)-en-12-one.
What is the SMILES notation for (4R,6S,9S,10S)-6-methyl-9-prop-1-en-2-yl-5,11-dioxatricyclo[8.2.1.04,6]tridec-1(13)-en-12-one?
The canonical SMILES for (4R,6S,9S,10S)-6-methyl-9-prop-1-en-2-yl-5,11-dioxatricyclo[8.2.1.04,6]tridec-1(13)-en-12-one is C=C(C)[C@@H]1CC[C@]2(C)O[C@@H]2CCC2=C[C@@H]1OC2=O.
What is the InChIKey of (4R,6S,9S,10S)-6-methyl-9-prop-1-en-2-yl-5,11-dioxatricyclo[8.2.1.04,6]tridec-1(13)-en-12-one?
The InChIKey is KJOSPIVZKJZWOW-XPCVCDNBSA-N. The full InChI is InChI=1S/C15H20O3/c1-9(2)11-6-7-15(3)13(18-15)5-4-10-8-12(11)17-14(10)16/h8,11-13H,1,4-7H2,2-3H3/t11-,12-,13+,15-/m0/s1.
What are the key properties of (4R,6S,9S,10S)-6-methyl-9-prop-1-en-2-yl-5,11-dioxatricyclo[8.2.1.04,6]tridec-1(13)-en-12-one?
(4R,6S,9S,10S)-6-methyl-9-prop-1-en-2-yl-5,11-dioxatricyclo[8.2.1.04,6]tridec-1(13)-en-12-one has a molecular weight of 248.32 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,9S,10S)-6-methyl-9-prop-1-en-2-yl-5,11-dioxatricyclo[8.2.1.04,6]tridec-1(13)-en-12-one is sourced from PubChem (CID 155519481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).