(5aR,6R,9aS)-6-propan-2-yl-5,5a,6,7,8,9a-hexahydro-4H-benzo[g][1]benzofuran-9-one

C15H20O2 — CID 102209636

IUPAC(5aR,6R,9aS)-6-propan-2-yl-5,5a,6,7,8,9a-hexahydro-4H-benzo[g][1]benzofuran-9-one
SMILESCC(C)[C@H]1CCC(=O)[C@@H]2c3occc3CC[C@@H]21
InChIInChI=1S/C15H20O2/c1-9(2)11-5-6-13(16)14-12(11)4-3-10-7-8-17-15(10)14/h7-9,11-12,14H,3-6H2,1-2H3/t11-,12-,14-/m1/s1
InChIKeyVLBWBXKLKLWUHB-YRGRVCCFSA-N
MW232.32 g/mol
LogP3.56
Rot. Bonds1

About (5aR,6R,9aS)-6-propan-2-yl-5,5a,6,7,8,9a-hexahydro-4H-benzo[g][1]benzofuran-9-one

(5aR,6R,9aS)-6-propan-2-yl-5,5a,6,7,8,9a-hexahydro-4H-benzo[g][1]benzofuran-9-one (PubChem CID 102209636) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (5aR,6R,9aS)-6-propan-2-yl-5,5a,6,7,8,9a-hexahydro-4H-benzo[g][1]benzofuran-9-one.

Molecular Properties

Compound Name(5aR,6R,9aS)-6-propan-2-yl-5,5a,6,7,8,9a-hexahydro-4H-benzo[g][1]benzofuran-9-one
PubChem CID102209636
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(5aR,6R,9aS)-6-propan-2-yl-5,5a,6,7,8,9a-hexahydro-4H-benzo[g][1]benzofuran-9-one
SMILESCC(C)[C@H]1CCC(=O)[C@@H]2c3occc3CC[C@@H]21
InChIInChI=1S/C15H20O2/c1-9(2)11-5-6-13(16)14-12(11)4-3-10-7-8-17-15(10)14/h7-9,11-12,14H,3-6H2,1-2H3/t11-,12-,14-/m1/s1
InChIKeyVLBWBXKLKLWUHB-YRGRVCCFSA-N
XLogP3.56
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (5aR,6R,9aS)-6-propan-2-yl-5,5a,6,7,8,9a-hexahydro-4H-benzo[g][1]benzofuran-9-one with MolForge

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Launch Full Analysis

Related Compounds

8-methylidene-5-propan-2-ylbicyclo[4.2.0]octan-2-one
CID 13300880
(6R,7R)-7-methyl-4,5,6,7-tetrahydro-1-benzofuran-6-ol
CID 59511534
1-(6-methyl-4,5,6,7-tetrahydro-1-benzofuran-7-yl)ethanamine
CID 112714578
(6aS)-6a-methyl-4,5,6,7,8,9a-hexahydroazuleno[8,7-b]furan-9-one
CID 135039054
(7R)-4,5,6,7-tetrahydro-1-benzofuran-7-ol
CID 130671391
5,5a,6,7,8,8a-hexahydro-4H-furo[3,2-g]indole
CID 112714220
(3aS,4S,6aR)-4-propan-2-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 10419568
6-cyclobutyl-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one
CID 23554841
cis-(3S,4R)-3,4-di(propan-2-yl)cyclohexan-1-one
CID 121421968
(5aS,8aR)-8a-methyl-5,5a,6,7-tetrahydro-4H-cyclopenta[g][1]benzofuran-8-one
CID 101207664
2-methyl-3-(2-methylfuran-3-yl)sulfanylcyclopentan-1-one
CID 107781209
(1S,5S)-6-propan-2-yloxybicyclo[3.2.0]heptan-2-one
CID 130754327

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-6-propan-2-yl-5,5a,6,7,8,9a-hexahydro-4H-benzo[g][1]benzofuran-9-one?
The IUPAC name of (5aR,6R,9aS)-6-propan-2-yl-5,5a,6,7,8,9a-hexahydro-4H-benzo[g][1]benzofuran-9-one (CID 102209636) is (5aR,6R,9aS)-6-propan-2-yl-5,5a,6,7,8,9a-hexahydro-4H-benzo[g][1]benzofuran-9-one.
What is the SMILES notation for (5aR,6R,9aS)-6-propan-2-yl-5,5a,6,7,8,9a-hexahydro-4H-benzo[g][1]benzofuran-9-one?
The canonical SMILES for (5aR,6R,9aS)-6-propan-2-yl-5,5a,6,7,8,9a-hexahydro-4H-benzo[g][1]benzofuran-9-one is CC(C)[C@H]1CCC(=O)[C@@H]2c3occc3CC[C@@H]21.
What is the InChIKey of (5aR,6R,9aS)-6-propan-2-yl-5,5a,6,7,8,9a-hexahydro-4H-benzo[g][1]benzofuran-9-one?
The InChIKey is VLBWBXKLKLWUHB-YRGRVCCFSA-N. The full InChI is InChI=1S/C15H20O2/c1-9(2)11-5-6-13(16)14-12(11)4-3-10-7-8-17-15(10)14/h7-9,11-12,14H,3-6H2,1-2H3/t11-,12-,14-/m1/s1.
What are the key properties of (5aR,6R,9aS)-6-propan-2-yl-5,5a,6,7,8,9a-hexahydro-4H-benzo[g][1]benzofuran-9-one?
(5aR,6R,9aS)-6-propan-2-yl-5,5a,6,7,8,9a-hexahydro-4H-benzo[g][1]benzofuran-9-one has a molecular weight of 232.32 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-6-propan-2-yl-5,5a,6,7,8,9a-hexahydro-4H-benzo[g][1]benzofuran-9-one is sourced from PubChem (CID 102209636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).