4-[(7R,8S)-3,3,4,7-tetramethyl-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one

C17H28O2 — CID 90139689

IUPAC4-[(7R,8S)-3,3,4,7-tetramethyl-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one
SMILESCC(=O)CC[C@@H]1C2=COC(C)(C)C(C)C2CC[C@H]1C
InChIInChI=1S/C17H28O2/c1-11-6-8-15-13(3)17(4,5)19-10-16(15)14(11)9-7-12(2)18/h10-11,13-15H,6-9H2,1-5H3/t11-,13?,14+,15?/m1/s1
InChIKeyZCJYFIBBZKMAAK-CMAYJEJSSA-N
MW264.41 g/mol
LogP4.35
Rot. Bonds3

About 4-[(7R,8S)-3,3,4,7-tetramethyl-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one

4-[(7R,8S)-3,3,4,7-tetramethyl-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one (PubChem CID 90139689) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 4-[(7R,8S)-3,3,4,7-tetramethyl-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one.

Molecular Properties

Compound Name4-[(7R,8S)-3,3,4,7-tetramethyl-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one
PubChem CID90139689
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name4-[(7R,8S)-3,3,4,7-tetramethyl-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one
SMILESCC(=O)CC[C@@H]1C2=COC(C)(C)C(C)C2CC[C@H]1C
InChIInChI=1S/C17H28O2/c1-11-6-8-15-13(3)17(4,5)19-10-16(15)14(11)9-7-12(2)18/h10-11,13-15H,6-9H2,1-5H3/t11-,13?,14+,15?/m1/s1
InChIKeyZCJYFIBBZKMAAK-CMAYJEJSSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(7R,8S)-3,3,4,7-tetramethyl-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one?
The IUPAC name of 4-[(7R,8S)-3,3,4,7-tetramethyl-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one (CID 90139689) is 4-[(7R,8S)-3,3,4,7-tetramethyl-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one.
What is the SMILES notation for 4-[(7R,8S)-3,3,4,7-tetramethyl-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one?
The canonical SMILES for 4-[(7R,8S)-3,3,4,7-tetramethyl-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one is CC(=O)CC[C@@H]1C2=COC(C)(C)C(C)C2CC[C@H]1C.
What is the InChIKey of 4-[(7R,8S)-3,3,4,7-tetramethyl-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one?
The InChIKey is ZCJYFIBBZKMAAK-CMAYJEJSSA-N. The full InChI is InChI=1S/C17H28O2/c1-11-6-8-15-13(3)17(4,5)19-10-16(15)14(11)9-7-12(2)18/h10-11,13-15H,6-9H2,1-5H3/t11-,13?,14+,15?/m1/s1.
What are the key properties of 4-[(7R,8S)-3,3,4,7-tetramethyl-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one?
4-[(7R,8S)-3,3,4,7-tetramethyl-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one has a molecular weight of 264.41 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7R,8S)-3,3,4,7-tetramethyl-4,4a,5,6,7,8-hexahydroisochromen-8-yl]butan-2-one is sourced from PubChem (CID 90139689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).