[(3aS,5R,7aR)-6-methoxy-1-oxo-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydroinden-4-yl]methyl acetate

C16H24O4 — CID 134882845

IUPAC[(3aS,5R,7aR)-6-methoxy-1-oxo-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydroinden-4-yl]methyl acetate
SMILESC=C(C)[C@@H]1C(OC)C[C@H]2C(=O)CC[C@H]2C1COC(C)=O
InChIInChI=1S/C16H24O4/c1-9(2)16-13(8-20-10(3)17)11-5-6-14(18)12(11)7-15(16)19-4/h11-13,15-16H,1,5-8H2,2-4H3/t11-,12-,13?,15?,16+/m1/s1
InChIKeyXALNSEVBOPVUAE-PAGHFAASSA-N
MW280.36 g/mol
LogP2.37
Rot. Bonds4

About [(3aS,5R,7aR)-6-methoxy-1-oxo-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydroinden-4-yl]methyl acetate

[(3aS,5R,7aR)-6-methoxy-1-oxo-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydroinden-4-yl]methyl acetate (PubChem CID 134882845) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is [(3aS,5R,7aR)-6-methoxy-1-oxo-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydroinden-4-yl]methyl acetate.

Molecular Properties

Compound Name[(3aS,5R,7aR)-6-methoxy-1-oxo-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydroinden-4-yl]methyl acetate
PubChem CID134882845
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name[(3aS,5R,7aR)-6-methoxy-1-oxo-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydroinden-4-yl]methyl acetate
SMILESC=C(C)[C@@H]1C(OC)C[C@H]2C(=O)CC[C@H]2C1COC(C)=O
InChIInChI=1S/C16H24O4/c1-9(2)16-13(8-20-10(3)17)11-5-6-14(18)12(11)7-15(16)19-4/h11-13,15-16H,1,5-8H2,2-4H3/t11-,12-,13?,15?,16+/m1/s1
InChIKeyXALNSEVBOPVUAE-PAGHFAASSA-N
XLogP2.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(3aS,5R,7aR)-6-methoxy-1-oxo-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydroinden-4-yl]methyl acetate?
The IUPAC name of [(3aS,5R,7aR)-6-methoxy-1-oxo-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydroinden-4-yl]methyl acetate (CID 134882845) is [(3aS,5R,7aR)-6-methoxy-1-oxo-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydroinden-4-yl]methyl acetate.
What is the SMILES notation for [(3aS,5R,7aR)-6-methoxy-1-oxo-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydroinden-4-yl]methyl acetate?
The canonical SMILES for [(3aS,5R,7aR)-6-methoxy-1-oxo-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydroinden-4-yl]methyl acetate is C=C(C)[C@@H]1C(OC)C[C@H]2C(=O)CC[C@H]2C1COC(C)=O.
What is the InChIKey of [(3aS,5R,7aR)-6-methoxy-1-oxo-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydroinden-4-yl]methyl acetate?
The InChIKey is XALNSEVBOPVUAE-PAGHFAASSA-N. The full InChI is InChI=1S/C16H24O4/c1-9(2)16-13(8-20-10(3)17)11-5-6-14(18)12(11)7-15(16)19-4/h11-13,15-16H,1,5-8H2,2-4H3/t11-,12-,13?,15?,16+/m1/s1.
What are the key properties of [(3aS,5R,7aR)-6-methoxy-1-oxo-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydroinden-4-yl]methyl acetate?
[(3aS,5R,7aR)-6-methoxy-1-oxo-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydroinden-4-yl]methyl acetate has a molecular weight of 280.36 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,7aR)-6-methoxy-1-oxo-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydroinden-4-yl]methyl acetate is sourced from PubChem (CID 134882845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).