[(1S,3S,8aS)-8a-methyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate

C16H20O3 — CID 10801318

IUPAC[(1S,3S,8aS)-8a-methyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate
SMILESC=C(C)[C@H]1CC2=CC(=O)C=C[C@]2(C)[C@@H](OC(C)=O)C1
InChIInChI=1S/C16H20O3/c1-10(2)12-7-13-9-14(18)5-6-16(13,4)15(8-12)19-11(3)17/h5-6,9,12,15H,1,7-8H2,2-4H3/t12-,15-,16-/m0/s1
InChIKeyCVPJPHZFBCKNKP-RCBQFDQVSA-N
MW260.33 g/mol
LogP2.98
Rot. Bonds2

About [(1S,3S,8aS)-8a-methyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate

[(1S,3S,8aS)-8a-methyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate (PubChem CID 10801318) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is [(1S,3S,8aS)-8a-methyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1S,3S,8aS)-8a-methyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate
PubChem CID10801318
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name[(1S,3S,8aS)-8a-methyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate
SMILESC=C(C)[C@H]1CC2=CC(=O)C=C[C@]2(C)[C@@H](OC(C)=O)C1
InChIInChI=1S/C16H20O3/c1-10(2)12-7-13-9-14(18)5-6-16(13,4)15(8-12)19-11(3)17/h5-6,9,12,15H,1,7-8H2,2-4H3/t12-,15-,16-/m0/s1
InChIKeyCVPJPHZFBCKNKP-RCBQFDQVSA-N
XLogP2.98
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 ≤ 52.98
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 [(1S,3S,8aS)-8a-methyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate?
The IUPAC name of [(1S,3S,8aS)-8a-methyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate (CID 10801318) is [(1S,3S,8aS)-8a-methyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate.
What is the SMILES notation for [(1S,3S,8aS)-8a-methyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate?
The canonical SMILES for [(1S,3S,8aS)-8a-methyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate is C=C(C)[C@H]1CC2=CC(=O)C=C[C@]2(C)[C@@H](OC(C)=O)C1.
What is the InChIKey of [(1S,3S,8aS)-8a-methyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate?
The InChIKey is CVPJPHZFBCKNKP-RCBQFDQVSA-N. The full InChI is InChI=1S/C16H20O3/c1-10(2)12-7-13-9-14(18)5-6-16(13,4)15(8-12)19-11(3)17/h5-6,9,12,15H,1,7-8H2,2-4H3/t12-,15-,16-/m0/s1.
What are the key properties of [(1S,3S,8aS)-8a-methyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate?
[(1S,3S,8aS)-8a-methyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate has a molecular weight of 260.33 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,8aS)-8a-methyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate is sourced from PubChem (CID 10801318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).