(4aR,8aS)-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one

C9H14O2 — CID 638004

IUPAC(4aR,8aS)-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one
SMILESO=C1C[C@H]2CCCC[C@@H]2CO1
InChIInChI=1S/C9H14O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h7-8H,1-6H2/t7-,8-/m1/s1
InChIKeyAYMWCZFEDLLHMI-HTQZYQBOSA-N
MW154.21 g/mol
LogP1.74
Rot. Bonds

About (4aR,8aS)-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one

(4aR,8aS)-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one (PubChem CID 638004) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (4aR,8aS)-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one.

Molecular Properties

Compound Name(4aR,8aS)-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one
PubChem CID638004
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(4aR,8aS)-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one
SMILESO=C1C[C@H]2CCCC[C@@H]2CO1
InChIInChI=1S/C9H14O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h7-8H,1-6H2/t7-,8-/m1/s1
InChIKeyAYMWCZFEDLLHMI-HTQZYQBOSA-N
XLogP1.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Octahydrocoumarin
CID 20487
(2-Hydroxymethylcyclohexyl)acetic acid lactone
CID 98453
octahydro-1H-2-benzopyran-6-one
CID 13482991
(4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
CID 44294801
Octahydrocoumarin, trans-(+)-
CID 15560820
trans-2-Methyl-cyclohexanecarboxylic acid ethyl ester
CID 12610630
4,7-Dimethyl-3,4,4a,5,6,7,8,8a-octahydroisochromen-1-one
CID 14214239
2H-Pyran-2-one, 4-cyclohexyltetrahydro-
CID 112971
1,2,3,4,4a,6a,7,8,9,10,10a,10b-Dodecahydrobenzo[c]chromen-6-one
CID 487557
(4aS,8aS)-octahydro-3H-isochromen-3-one
CID 183082
cis-2-Methyl-cyclohexanecarboxylic acid ethyl ester
CID 12610629
Ethyl 2-methylcyclohexanecarboxylate
CID 10773477

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one?
The IUPAC name of (4aR,8aS)-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one (CID 638004) is (4aR,8aS)-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one.
What is the SMILES notation for (4aR,8aS)-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one?
The canonical SMILES for (4aR,8aS)-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one is O=C1C[C@H]2CCCC[C@@H]2CO1.
What is the InChIKey of (4aR,8aS)-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one?
The InChIKey is AYMWCZFEDLLHMI-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H14O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h7-8H,1-6H2/t7-,8-/m1/s1.
What are the key properties of (4aR,8aS)-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one?
(4aR,8aS)-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one has a molecular weight of 154.21 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one is sourced from PubChem (CID 638004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).