(4R,8aS)-4,5,8a-trimethyl-4,6-dihydro-3H-isochromen-1-one

C12H16O2 — CID 10702906

IUPAC(4R,8aS)-4,5,8a-trimethyl-4,6-dihydro-3H-isochromen-1-one
SMILESCC1=C2[C@@H](C)COC(=O)[C@@]2(C)C=CC1
InChIInChI=1S/C12H16O2/c1-8-5-4-6-12(3)10(8)9(2)7-14-11(12)13/h4,6,9H,5,7H2,1-3H3/t9-,12-/m0/s1
InChIKeyRBEVWAPMWORYAD-CABZTGNLSA-N
MW192.26 g/mol
LogP2.46
Rot. Bonds

About (4R,8aS)-4,5,8a-trimethyl-4,6-dihydro-3H-isochromen-1-one

(4R,8aS)-4,5,8a-trimethyl-4,6-dihydro-3H-isochromen-1-one (PubChem CID 10702906) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (4R,8aS)-4,5,8a-trimethyl-4,6-dihydro-3H-isochromen-1-one.

Molecular Properties

Compound Name(4R,8aS)-4,5,8a-trimethyl-4,6-dihydro-3H-isochromen-1-one
PubChem CID10702906
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(4R,8aS)-4,5,8a-trimethyl-4,6-dihydro-3H-isochromen-1-one
SMILESCC1=C2[C@@H](C)COC(=O)[C@@]2(C)C=CC1
InChIInChI=1S/C12H16O2/c1-8-5-4-6-12(3)10(8)9(2)7-14-11(12)13/h4,6,9H,5,7H2,1-3H3/t9-,12-/m0/s1
InChIKeyRBEVWAPMWORYAD-CABZTGNLSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.46
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 (4R,8aS)-4,5,8a-trimethyl-4,6-dihydro-3H-isochromen-1-one?
The IUPAC name of (4R,8aS)-4,5,8a-trimethyl-4,6-dihydro-3H-isochromen-1-one (CID 10702906) is (4R,8aS)-4,5,8a-trimethyl-4,6-dihydro-3H-isochromen-1-one.
What is the SMILES notation for (4R,8aS)-4,5,8a-trimethyl-4,6-dihydro-3H-isochromen-1-one?
The canonical SMILES for (4R,8aS)-4,5,8a-trimethyl-4,6-dihydro-3H-isochromen-1-one is CC1=C2[C@@H](C)COC(=O)[C@@]2(C)C=CC1.
What is the InChIKey of (4R,8aS)-4,5,8a-trimethyl-4,6-dihydro-3H-isochromen-1-one?
The InChIKey is RBEVWAPMWORYAD-CABZTGNLSA-N. The full InChI is InChI=1S/C12H16O2/c1-8-5-4-6-12(3)10(8)9(2)7-14-11(12)13/h4,6,9H,5,7H2,1-3H3/t9-,12-/m0/s1.
What are the key properties of (4R,8aS)-4,5,8a-trimethyl-4,6-dihydro-3H-isochromen-1-one?
(4R,8aS)-4,5,8a-trimethyl-4,6-dihydro-3H-isochromen-1-one has a molecular weight of 192.26 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8aS)-4,5,8a-trimethyl-4,6-dihydro-3H-isochromen-1-one is sourced from PubChem (CID 10702906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).