[(2R,4S,4aR,6S)-4,4a-dimethyl-7-oxo-6-prop-1-en-2-yl-1,2,3,4,5,6-hexahydronaphthalen-2-yl] acetate

C17H24O3 — CID 132520161

IUPAC[(2R,4S,4aR,6S)-4,4a-dimethyl-7-oxo-6-prop-1-en-2-yl-1,2,3,4,5,6-hexahydronaphthalen-2-yl] acetate
SMILESC=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)C[C@H](OC(C)=O)C[C@@H]2C
InChIInChI=1S/C17H24O3/c1-10(2)15-9-17(5)11(3)6-14(20-12(4)18)7-13(17)8-16(15)19/h8,11,14-15H,1,6-7,9H2,2-5H3/t11-,14+,15-,17+/m0/s1
InChIKeyWPCVCYGPRDXBPB-MQVNZCODSA-N
MW276.38 g/mol
LogP3.45
Rot. Bonds2

About [(2R,4S,4aR,6S)-4,4a-dimethyl-7-oxo-6-prop-1-en-2-yl-1,2,3,4,5,6-hexahydronaphthalen-2-yl] acetate

[(2R,4S,4aR,6S)-4,4a-dimethyl-7-oxo-6-prop-1-en-2-yl-1,2,3,4,5,6-hexahydronaphthalen-2-yl] acetate (PubChem CID 132520161) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is [(2R,4S,4aR,6S)-4,4a-dimethyl-7-oxo-6-prop-1-en-2-yl-1,2,3,4,5,6-hexahydronaphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(2R,4S,4aR,6S)-4,4a-dimethyl-7-oxo-6-prop-1-en-2-yl-1,2,3,4,5,6-hexahydronaphthalen-2-yl] acetate
PubChem CID132520161
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name[(2R,4S,4aR,6S)-4,4a-dimethyl-7-oxo-6-prop-1-en-2-yl-1,2,3,4,5,6-hexahydronaphthalen-2-yl] acetate
SMILESC=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)C[C@H](OC(C)=O)C[C@@H]2C
InChIInChI=1S/C17H24O3/c1-10(2)15-9-17(5)11(3)6-14(20-12(4)18)7-13(17)8-16(15)19/h8,11,14-15H,1,6-7,9H2,2-5H3/t11-,14+,15-,17+/m0/s1
InChIKeyWPCVCYGPRDXBPB-MQVNZCODSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,4aR,6S)-4,4a-dimethyl-7-oxo-6-prop-1-en-2-yl-1,2,3,4,5,6-hexahydronaphthalen-2-yl] acetate?
The IUPAC name of [(2R,4S,4aR,6S)-4,4a-dimethyl-7-oxo-6-prop-1-en-2-yl-1,2,3,4,5,6-hexahydronaphthalen-2-yl] acetate (CID 132520161) is [(2R,4S,4aR,6S)-4,4a-dimethyl-7-oxo-6-prop-1-en-2-yl-1,2,3,4,5,6-hexahydronaphthalen-2-yl] acetate.
What is the SMILES notation for [(2R,4S,4aR,6S)-4,4a-dimethyl-7-oxo-6-prop-1-en-2-yl-1,2,3,4,5,6-hexahydronaphthalen-2-yl] acetate?
The canonical SMILES for [(2R,4S,4aR,6S)-4,4a-dimethyl-7-oxo-6-prop-1-en-2-yl-1,2,3,4,5,6-hexahydronaphthalen-2-yl] acetate is C=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)C[C@H](OC(C)=O)C[C@@H]2C.
What is the InChIKey of [(2R,4S,4aR,6S)-4,4a-dimethyl-7-oxo-6-prop-1-en-2-yl-1,2,3,4,5,6-hexahydronaphthalen-2-yl] acetate?
The InChIKey is WPCVCYGPRDXBPB-MQVNZCODSA-N. The full InChI is InChI=1S/C17H24O3/c1-10(2)15-9-17(5)11(3)6-14(20-12(4)18)7-13(17)8-16(15)19/h8,11,14-15H,1,6-7,9H2,2-5H3/t11-,14+,15-,17+/m0/s1.
What are the key properties of [(2R,4S,4aR,6S)-4,4a-dimethyl-7-oxo-6-prop-1-en-2-yl-1,2,3,4,5,6-hexahydronaphthalen-2-yl] acetate?
[(2R,4S,4aR,6S)-4,4a-dimethyl-7-oxo-6-prop-1-en-2-yl-1,2,3,4,5,6-hexahydronaphthalen-2-yl] acetate has a molecular weight of 276.38 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,4aR,6S)-4,4a-dimethyl-7-oxo-6-prop-1-en-2-yl-1,2,3,4,5,6-hexahydronaphthalen-2-yl] acetate is sourced from PubChem (CID 132520161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).