[(1E)-1-[(3aR,7aS)-3a-methoxy-6-oxo-2,3,7,7a-tetrahydroinden-1-ylidene]ethyl] acetate

C14H18O4 — CID 138982626

IUPAC[(1E)-1-[(3aR,7aS)-3a-methoxy-6-oxo-2,3,7,7a-tetrahydroinden-1-ylidene]ethyl] acetate
SMILESCO[C@]12C=CC(=O)C[C@H]1/C(=C(\C)OC(C)=O)CC2
InChIInChI=1S/C14H18O4/c1-9(18-10(2)15)12-5-7-14(17-3)6-4-11(16)8-13(12)14/h4,6,13H,5,7-8H2,1-3H3/b12-9+/t13-,14-/m0/s1
InChIKeyXQIIADOLWYTIRS-ZJTSMVRJSA-N
MW250.29 g/mol
LogP2.15
Rot. Bonds2

About [(1E)-1-[(3aR,7aS)-3a-methoxy-6-oxo-2,3,7,7a-tetrahydroinden-1-ylidene]ethyl] acetate

[(1E)-1-[(3aR,7aS)-3a-methoxy-6-oxo-2,3,7,7a-tetrahydroinden-1-ylidene]ethyl] acetate (PubChem CID 138982626) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is [(1E)-1-[(3aR,7aS)-3a-methoxy-6-oxo-2,3,7,7a-tetrahydroinden-1-ylidene]ethyl] acetate.

Molecular Properties

Compound Name[(1E)-1-[(3aR,7aS)-3a-methoxy-6-oxo-2,3,7,7a-tetrahydroinden-1-ylidene]ethyl] acetate
PubChem CID138982626
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name[(1E)-1-[(3aR,7aS)-3a-methoxy-6-oxo-2,3,7,7a-tetrahydroinden-1-ylidene]ethyl] acetate
SMILESCO[C@]12C=CC(=O)C[C@H]1/C(=C(\C)OC(C)=O)CC2
InChIInChI=1S/C14H18O4/c1-9(18-10(2)15)12-5-7-14(17-3)6-4-11(16)8-13(12)14/h4,6,13H,5,7-8H2,1-3H3/b12-9+/t13-,14-/m0/s1
InChIKeyXQIIADOLWYTIRS-ZJTSMVRJSA-N
XLogP2.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(4aS,7S,7aS)-4,7-dimethyl-7a-(3-methyl-2-oxobut-3-enyl)-4a,5,6,7-tetrahydrocyclopenta[b]pyran-2-one
CID 145950778
(4aS,7S,7aS)-4,7-dimethyl-7a-(3-methyl-2-oxobutyl)-4a,5,6,7-tetrahydrocyclopenta[b]pyran-2-one
CID 145954316
[(1Z)-1-[(3aR,7aR)-6,7a-dimethyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
CID 70687089
curcuzedoalide B
CID 177827640
[(1Z)-1-[(3aS,7aS)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
CID 102482026
[(1Z)-1-[(3aS,7aS)-6,7a-dimethyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
CID 102482032
[(4aR,8aS)-4a-methoxy-1-methyl-7-oxo-3,4,8,8a-tetrahydronaphthalen-2-yl] acetate
CID 138982807
methyl 3-acetyloxy-7-[(1R,2R)-2-(4-methyl-4-propoxypent-1-enyl)-5-oxocyclopentyl]hept-2-enoate
CID 54410813
Methyl 2-methyl-1-oxaspiro[4.5]deca-2,6-diene-3-carboxylate
CID 24974012
[(1Z)-1-[(3aR,7aR)-7a-ethyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
CID 72164780
[(1Z)-1-[(3aR,7aR)-5-oxo-7a-propan-2-yl-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
CID 72164781
methyl 2-[(3Z,3aR,7aR)-3-(1-acetyloxyethylidene)-5-oxo-3a,4-dihydro-1-benzofuran-7a-yl]acetate
CID 72164782

Frequently Asked Questions

What is the IUPAC name of [(1E)-1-[(3aR,7aS)-3a-methoxy-6-oxo-2,3,7,7a-tetrahydroinden-1-ylidene]ethyl] acetate?
The IUPAC name of [(1E)-1-[(3aR,7aS)-3a-methoxy-6-oxo-2,3,7,7a-tetrahydroinden-1-ylidene]ethyl] acetate (CID 138982626) is [(1E)-1-[(3aR,7aS)-3a-methoxy-6-oxo-2,3,7,7a-tetrahydroinden-1-ylidene]ethyl] acetate.
What is the SMILES notation for [(1E)-1-[(3aR,7aS)-3a-methoxy-6-oxo-2,3,7,7a-tetrahydroinden-1-ylidene]ethyl] acetate?
The canonical SMILES for [(1E)-1-[(3aR,7aS)-3a-methoxy-6-oxo-2,3,7,7a-tetrahydroinden-1-ylidene]ethyl] acetate is CO[C@]12C=CC(=O)C[C@H]1/C(=C(\C)OC(C)=O)CC2.
What is the InChIKey of [(1E)-1-[(3aR,7aS)-3a-methoxy-6-oxo-2,3,7,7a-tetrahydroinden-1-ylidene]ethyl] acetate?
The InChIKey is XQIIADOLWYTIRS-ZJTSMVRJSA-N. The full InChI is InChI=1S/C14H18O4/c1-9(18-10(2)15)12-5-7-14(17-3)6-4-11(16)8-13(12)14/h4,6,13H,5,7-8H2,1-3H3/b12-9+/t13-,14-/m0/s1.
What are the key properties of [(1E)-1-[(3aR,7aS)-3a-methoxy-6-oxo-2,3,7,7a-tetrahydroinden-1-ylidene]ethyl] acetate?
[(1E)-1-[(3aR,7aS)-3a-methoxy-6-oxo-2,3,7,7a-tetrahydroinden-1-ylidene]ethyl] acetate has a molecular weight of 250.29 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-1-[(3aR,7aS)-3a-methoxy-6-oxo-2,3,7,7a-tetrahydroinden-1-ylidene]ethyl] acetate is sourced from PubChem (CID 138982626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).