(1S,5S,8R,9R)-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecane-4,11-dione

C15H20O3 — CID 102365537

IUPAC(1S,5S,8R,9R)-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecane-4,11-dione
SMILESC=C(C)[C@H]1CC[C@]2(C)C(=O)CC[C@]23C[C@H]1OC3=O
InChIInChI=1S/C15H20O3/c1-9(2)10-4-6-14(3)12(16)5-7-15(14)8-11(10)18-13(15)17/h10-11H,1,4-8H2,2-3H3/t10-,11-,14-,15-/m1/s1
InChIKeySFHGMCGZSACYSJ-YIKOMLBNSA-N
MW248.32 g/mol
LogP2.64
Rot. Bonds1

About (1S,5S,8R,9R)-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecane-4,11-dione

(1S,5S,8R,9R)-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecane-4,11-dione (PubChem CID 102365537) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1S,5S,8R,9R)-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecane-4,11-dione.

Molecular Properties

Compound Name(1S,5S,8R,9R)-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecane-4,11-dione
PubChem CID102365537
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1S,5S,8R,9R)-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecane-4,11-dione
SMILESC=C(C)[C@H]1CC[C@]2(C)C(=O)CC[C@]23C[C@H]1OC3=O
InChIInChI=1S/C15H20O3/c1-9(2)10-4-6-14(3)12(16)5-7-15(14)8-11(10)18-13(15)17/h10-11H,1,4-8H2,2-3H3/t10-,11-,14-,15-/m1/s1
InChIKeySFHGMCGZSACYSJ-YIKOMLBNSA-N
XLogP2.64
TPSA43.37 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 ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,5S,8R,9R)-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecane-4,11-dione with MolForge

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Related Compounds

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(3R,3aS,6aR,9aR,9bS)-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
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Azuleno[6,5-b]furan-2,5-dione, decahydro-4a,8-dimethyl-3-methylene-, [3aR-(3aalpha,4abeta,7aalpha,8beta,9aalpha)]-
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(3aS,5S,5aS,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione
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(3S,3aS,6aR,9S,9aR,9bS)-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
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(3S,3aS,6aR,9aR,9bS)-3-methyl-6,9-dimethylidene-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
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(3S,6aR,9S,9aR,9bS)-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
CID 162872678
(3S,3aR,6aS,9R,9aS,9bR)-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
CID 162872679

Frequently Asked Questions

What is the IUPAC name of (1S,5S,8R,9R)-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecane-4,11-dione?
The IUPAC name of (1S,5S,8R,9R)-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecane-4,11-dione (CID 102365537) is (1S,5S,8R,9R)-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecane-4,11-dione.
What is the SMILES notation for (1S,5S,8R,9R)-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecane-4,11-dione?
The canonical SMILES for (1S,5S,8R,9R)-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecane-4,11-dione is C=C(C)[C@H]1CC[C@]2(C)C(=O)CC[C@]23C[C@H]1OC3=O.
What is the InChIKey of (1S,5S,8R,9R)-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecane-4,11-dione?
The InChIKey is SFHGMCGZSACYSJ-YIKOMLBNSA-N. The full InChI is InChI=1S/C15H20O3/c1-9(2)10-4-6-14(3)12(16)5-7-15(14)8-11(10)18-13(15)17/h10-11H,1,4-8H2,2-3H3/t10-,11-,14-,15-/m1/s1.
What are the key properties of (1S,5S,8R,9R)-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecane-4,11-dione?
(1S,5S,8R,9R)-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecane-4,11-dione has a molecular weight of 248.32 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8R,9R)-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecane-4,11-dione is sourced from PubChem (CID 102365537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).