2-[(2S,8S,8aR)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enyl acetate

C17H26O2 — CID 163008046

IUPAC2-[(2S,8S,8aR)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enyl acetate
SMILESC=C(COC(C)=O)[C@H]1CCC2=CCC[C@H](C)[C@@]2(C)C1
InChIInChI=1S/C17H26O2/c1-12(11-19-14(3)18)15-8-9-16-7-5-6-13(2)17(16,4)10-15/h7,13,15H,1,5-6,8-11H2,2-4H3/t13-,15-,17+/m0/s1
InChIKeyFWQQUGHSYKXIMY-JLJPHGGASA-N
MW262.39 g/mol
LogP4.27
Rot. Bonds3

About 2-[(2S,8S,8aR)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enyl acetate

2-[(2S,8S,8aR)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enyl acetate (PubChem CID 163008046) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 2-[(2S,8S,8aR)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enyl acetate.

Molecular Properties

Compound Name2-[(2S,8S,8aR)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enyl acetate
PubChem CID163008046
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name2-[(2S,8S,8aR)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enyl acetate
SMILESC=C(COC(C)=O)[C@H]1CCC2=CCC[C@H](C)[C@@]2(C)C1
InChIInChI=1S/C17H26O2/c1-12(11-19-14(3)18)15-8-9-16-7-5-6-13(2)17(16,4)10-15/h7,13,15H,1,5-6,8-11H2,2-4H3/t13-,15-,17+/m0/s1
InChIKeyFWQQUGHSYKXIMY-JLJPHGGASA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[(2S,8S,8aR)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enyl acetate?
The IUPAC name of 2-[(2S,8S,8aR)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enyl acetate (CID 163008046) is 2-[(2S,8S,8aR)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enyl acetate.
What is the SMILES notation for 2-[(2S,8S,8aR)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enyl acetate?
The canonical SMILES for 2-[(2S,8S,8aR)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enyl acetate is C=C(COC(C)=O)[C@H]1CCC2=CCC[C@H](C)[C@@]2(C)C1.
What is the InChIKey of 2-[(2S,8S,8aR)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enyl acetate?
The InChIKey is FWQQUGHSYKXIMY-JLJPHGGASA-N. The full InChI is InChI=1S/C17H26O2/c1-12(11-19-14(3)18)15-8-9-16-7-5-6-13(2)17(16,4)10-15/h7,13,15H,1,5-6,8-11H2,2-4H3/t13-,15-,17+/m0/s1.
What are the key properties of 2-[(2S,8S,8aR)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enyl acetate?
2-[(2S,8S,8aR)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enyl acetate has a molecular weight of 262.39 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,8S,8aR)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enyl acetate is sourced from PubChem (CID 163008046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).