methyl 2-[(2R,8R,8aR)-8,8a-dimethyl-7-oxo-1,2,3,8-tetrahydronaphthalen-2-yl]prop-2-enoate

C16H20O3 — CID 15699298

IUPACmethyl 2-[(2R,8R,8aR)-8,8a-dimethyl-7-oxo-1,2,3,8-tetrahydronaphthalen-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC=C2C=CC(=O)[C@H](C)[C@@]2(C)C1
InChIInChI=1S/C16H20O3/c1-10(15(18)19-4)12-5-6-13-7-8-14(17)11(2)16(13,3)9-12/h6-8,11-12H,1,5,9H2,2-4H3/t11-,12+,16+/m0/s1
InChIKeyJGZDPLNVUOFETD-HWWQOWPSSA-N
MW260.33 g/mol
LogP2.83
Rot. Bonds2

About methyl 2-[(2R,8R,8aR)-8,8a-dimethyl-7-oxo-1,2,3,8-tetrahydronaphthalen-2-yl]prop-2-enoate

methyl 2-[(2R,8R,8aR)-8,8a-dimethyl-7-oxo-1,2,3,8-tetrahydronaphthalen-2-yl]prop-2-enoate (PubChem CID 15699298) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is methyl 2-[(2R,8R,8aR)-8,8a-dimethyl-7-oxo-1,2,3,8-tetrahydronaphthalen-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2R,8R,8aR)-8,8a-dimethyl-7-oxo-1,2,3,8-tetrahydronaphthalen-2-yl]prop-2-enoate
PubChem CID15699298
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Namemethyl 2-[(2R,8R,8aR)-8,8a-dimethyl-7-oxo-1,2,3,8-tetrahydronaphthalen-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC=C2C=CC(=O)[C@H](C)[C@@]2(C)C1
InChIInChI=1S/C16H20O3/c1-10(15(18)19-4)12-5-6-13-7-8-14(17)11(2)16(13,3)9-12/h6-8,11-12H,1,5,9H2,2-4H3/t11-,12+,16+/m0/s1
InChIKeyJGZDPLNVUOFETD-HWWQOWPSSA-N
XLogP2.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,8R,8aR)-8,8a-dimethyl-7-oxo-1,2,3,8-tetrahydronaphthalen-2-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(2R,8R,8aR)-8,8a-dimethyl-7-oxo-1,2,3,8-tetrahydronaphthalen-2-yl]prop-2-enoate (CID 15699298) is methyl 2-[(2R,8R,8aR)-8,8a-dimethyl-7-oxo-1,2,3,8-tetrahydronaphthalen-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(2R,8R,8aR)-8,8a-dimethyl-7-oxo-1,2,3,8-tetrahydronaphthalen-2-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(2R,8R,8aR)-8,8a-dimethyl-7-oxo-1,2,3,8-tetrahydronaphthalen-2-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1CC=C2C=CC(=O)[C@H](C)[C@@]2(C)C1.
What is the InChIKey of methyl 2-[(2R,8R,8aR)-8,8a-dimethyl-7-oxo-1,2,3,8-tetrahydronaphthalen-2-yl]prop-2-enoate?
The InChIKey is JGZDPLNVUOFETD-HWWQOWPSSA-N. The full InChI is InChI=1S/C16H20O3/c1-10(15(18)19-4)12-5-6-13-7-8-14(17)11(2)16(13,3)9-12/h6-8,11-12H,1,5,9H2,2-4H3/t11-,12+,16+/m0/s1.
What are the key properties of methyl 2-[(2R,8R,8aR)-8,8a-dimethyl-7-oxo-1,2,3,8-tetrahydronaphthalen-2-yl]prop-2-enoate?
methyl 2-[(2R,8R,8aR)-8,8a-dimethyl-7-oxo-1,2,3,8-tetrahydronaphthalen-2-yl]prop-2-enoate has a molecular weight of 260.33 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,8R,8aR)-8,8a-dimethyl-7-oxo-1,2,3,8-tetrahydronaphthalen-2-yl]prop-2-enoate is sourced from PubChem (CID 15699298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).