[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl] 2-(5-oxooxolan-2-yl)propanoate

C22H28O5 — CID 102112509

IUPAC[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl] 2-(5-oxooxolan-2-yl)propanoate
SMILESC=C(C)C1C[C@@]2(C)C(=CC1=O)C=C[C@@H](OC(=O)C(C)C1CCC(=O)O1)[C@@H]2C
InChIInChI=1S/C22H28O5/c1-12(2)16-11-22(5)14(4)19(7-6-15(22)10-17(16)23)27-21(25)13(3)18-8-9-20(24)26-18/h6-7,10,13-14,16,18-19H,1,8-9,11H2,2-5H3/t13?,14-,16?,18?,19+,22+/m0/s1
InChIKeyAXWVTODHGIZCFD-CPWSKCFCSA-N
MW372.46 g/mol
LogP3.54
Rot. Bonds4

About [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl] 2-(5-oxooxolan-2-yl)propanoate

[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl] 2-(5-oxooxolan-2-yl)propanoate (PubChem CID 102112509) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl] 2-(5-oxooxolan-2-yl)propanoate.

Molecular Properties

Compound Name[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl] 2-(5-oxooxolan-2-yl)propanoate
PubChem CID102112509
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl] 2-(5-oxooxolan-2-yl)propanoate
SMILESC=C(C)C1C[C@@]2(C)C(=CC1=O)C=C[C@@H](OC(=O)C(C)C1CCC(=O)O1)[C@@H]2C
InChIInChI=1S/C22H28O5/c1-12(2)16-11-22(5)14(4)19(7-6-15(22)10-17(16)23)27-21(25)13(3)18-8-9-20(24)26-18/h6-7,10,13-14,16,18-19H,1,8-9,11H2,2-5H3/t13?,14-,16?,18?,19+,22+/m0/s1
InChIKeyAXWVTODHGIZCFD-CPWSKCFCSA-N
XLogP3.54
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl] 2-(5-oxooxolan-2-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl] 2-(5-oxooxolan-2-yl)propanoate?
The IUPAC name of [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl] 2-(5-oxooxolan-2-yl)propanoate (CID 102112509) is [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl] 2-(5-oxooxolan-2-yl)propanoate.
What is the SMILES notation for [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl] 2-(5-oxooxolan-2-yl)propanoate?
The canonical SMILES for [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl] 2-(5-oxooxolan-2-yl)propanoate is C=C(C)C1C[C@@]2(C)C(=CC1=O)C=C[C@@H](OC(=O)C(C)C1CCC(=O)O1)[C@@H]2C.
What is the InChIKey of [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl] 2-(5-oxooxolan-2-yl)propanoate?
The InChIKey is AXWVTODHGIZCFD-CPWSKCFCSA-N. The full InChI is InChI=1S/C22H28O5/c1-12(2)16-11-22(5)14(4)19(7-6-15(22)10-17(16)23)27-21(25)13(3)18-8-9-20(24)26-18/h6-7,10,13-14,16,18-19H,1,8-9,11H2,2-5H3/t13?,14-,16?,18?,19+,22+/m0/s1.
What are the key properties of [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl] 2-(5-oxooxolan-2-yl)propanoate?
[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl] 2-(5-oxooxolan-2-yl)propanoate has a molecular weight of 372.46 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,7,8-tetrahydronaphthalen-2-yl] 2-(5-oxooxolan-2-yl)propanoate is sourced from PubChem (CID 102112509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).