4-[(3S,3aS,7aS)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,7,7a-hexahydroinden-5-yl]butan-2-one

C18H30O2 — CID 11150143

IUPAC4-[(3S,3aS,7aS)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,7,7a-hexahydroinden-5-yl]butan-2-one
SMILESCC(=O)CCC1=CC[C@@H]2CC[C@H](OC(C)(C)C)[C@@]2(C)C1
InChIInChI=1S/C18H30O2/c1-13(19)6-7-14-8-9-15-10-11-16(18(15,5)12-14)20-17(2,3)4/h8,15-16H,6-7,9-12H2,1-5H3/t15-,16+,18+/m1/s1
InChIKeyRXOPZONTKADGOP-RYRKJORJSA-N
MW278.44 g/mol
LogP4.68
Rot. Bonds4

About 4-[(3S,3aS,7aS)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,7,7a-hexahydroinden-5-yl]butan-2-one

4-[(3S,3aS,7aS)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,7,7a-hexahydroinden-5-yl]butan-2-one (PubChem CID 11150143) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 4-[(3S,3aS,7aS)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,7,7a-hexahydroinden-5-yl]butan-2-one.

Molecular Properties

Compound Name4-[(3S,3aS,7aS)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,7,7a-hexahydroinden-5-yl]butan-2-one
PubChem CID11150143
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name4-[(3S,3aS,7aS)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,7,7a-hexahydroinden-5-yl]butan-2-one
SMILESCC(=O)CCC1=CC[C@@H]2CC[C@H](OC(C)(C)C)[C@@]2(C)C1
InChIInChI=1S/C18H30O2/c1-13(19)6-7-14-8-9-15-10-11-16(18(15,5)12-14)20-17(2,3)4/h8,15-16H,6-7,9-12H2,1-5H3/t15-,16+,18+/m1/s1
InChIKeyRXOPZONTKADGOP-RYRKJORJSA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.68
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 4-[(3S,3aS,7aS)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,7,7a-hexahydroinden-5-yl]butan-2-one?
The IUPAC name of 4-[(3S,3aS,7aS)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,7,7a-hexahydroinden-5-yl]butan-2-one (CID 11150143) is 4-[(3S,3aS,7aS)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,7,7a-hexahydroinden-5-yl]butan-2-one.
What is the SMILES notation for 4-[(3S,3aS,7aS)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,7,7a-hexahydroinden-5-yl]butan-2-one?
The canonical SMILES for 4-[(3S,3aS,7aS)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,7,7a-hexahydroinden-5-yl]butan-2-one is CC(=O)CCC1=CC[C@@H]2CC[C@H](OC(C)(C)C)[C@@]2(C)C1.
What is the InChIKey of 4-[(3S,3aS,7aS)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,7,7a-hexahydroinden-5-yl]butan-2-one?
The InChIKey is RXOPZONTKADGOP-RYRKJORJSA-N. The full InChI is InChI=1S/C18H30O2/c1-13(19)6-7-14-8-9-15-10-11-16(18(15,5)12-14)20-17(2,3)4/h8,15-16H,6-7,9-12H2,1-5H3/t15-,16+,18+/m1/s1.
What are the key properties of 4-[(3S,3aS,7aS)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,7,7a-hexahydroinden-5-yl]butan-2-one?
4-[(3S,3aS,7aS)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,7,7a-hexahydroinden-5-yl]butan-2-one has a molecular weight of 278.44 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,3aS,7aS)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,7,7a-hexahydroinden-5-yl]butan-2-one is sourced from PubChem (CID 11150143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).