(3S,4aR,8R,8aR)-3-acetyl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one

C15H22O3 — CID 11196032

IUPAC(3S,4aR,8R,8aR)-3-acetyl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one
SMILESCC(=O)[C@@H]1C[C@H]2C(C)=CC[C@H](C(C)C)[C@H]2C(=O)O1
InChIInChI=1S/C15H22O3/c1-8(2)11-6-5-9(3)12-7-13(10(4)16)18-15(17)14(11)12/h5,8,11-14H,6-7H2,1-4H3/t11-,12+,13+,14-/m1/s1
InChIKeyKDETUMDPKXDJSL-ZOBORPQBSA-N
MW250.34 g/mol
LogP2.75
Rot. Bonds2

About (3S,4aR,8R,8aR)-3-acetyl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one

(3S,4aR,8R,8aR)-3-acetyl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one (PubChem CID 11196032) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3S,4aR,8R,8aR)-3-acetyl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one.

Molecular Properties

Compound Name(3S,4aR,8R,8aR)-3-acetyl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one
PubChem CID11196032
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3S,4aR,8R,8aR)-3-acetyl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one
SMILESCC(=O)[C@@H]1C[C@H]2C(C)=CC[C@H](C(C)C)[C@H]2C(=O)O1
InChIInChI=1S/C15H22O3/c1-8(2)11-6-5-9(3)12-7-13(10(4)16)18-15(17)14(11)12/h5,8,11-14H,6-7H2,1-4H3/t11-,12+,13+,14-/m1/s1
InChIKeyKDETUMDPKXDJSL-ZOBORPQBSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3S,4aR,8R,8aR)-3-acetyl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one?
The IUPAC name of (3S,4aR,8R,8aR)-3-acetyl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one (CID 11196032) is (3S,4aR,8R,8aR)-3-acetyl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one.
What is the SMILES notation for (3S,4aR,8R,8aR)-3-acetyl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one?
The canonical SMILES for (3S,4aR,8R,8aR)-3-acetyl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one is CC(=O)[C@@H]1C[C@H]2C(C)=CC[C@H](C(C)C)[C@H]2C(=O)O1.
What is the InChIKey of (3S,4aR,8R,8aR)-3-acetyl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one?
The InChIKey is KDETUMDPKXDJSL-ZOBORPQBSA-N. The full InChI is InChI=1S/C15H22O3/c1-8(2)11-6-5-9(3)12-7-13(10(4)16)18-15(17)14(11)12/h5,8,11-14H,6-7H2,1-4H3/t11-,12+,13+,14-/m1/s1.
What are the key properties of (3S,4aR,8R,8aR)-3-acetyl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one?
(3S,4aR,8R,8aR)-3-acetyl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one has a molecular weight of 250.34 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,8R,8aR)-3-acetyl-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one is sourced from PubChem (CID 11196032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).