(4aR,8S,8aR)-8,8a-dimethyl-4,4a,5,6,7,8-hexahydro-1H-isochromen-3-one

C11H18O2 — CID 162402473

IUPAC(4aR,8S,8aR)-8,8a-dimethyl-4,4a,5,6,7,8-hexahydro-1H-isochromen-3-one
SMILESC[C@H]1CCC[C@@H]2CC(=O)OC[C@@]21C
InChIInChI=1S/C11H18O2/c1-8-4-3-5-9-6-10(12)13-7-11(8,9)2/h8-9H,3-7H2,1-2H3/t8-,9+,11+/m0/s1
InChIKeyOVJMBYGRUYGOHT-IQJOONFLSA-N
MW182.26 g/mol
LogP2.38
Rot. Bonds

About (4aR,8S,8aR)-8,8a-dimethyl-4,4a,5,6,7,8-hexahydro-1H-isochromen-3-one

(4aR,8S,8aR)-8,8a-dimethyl-4,4a,5,6,7,8-hexahydro-1H-isochromen-3-one (PubChem CID 162402473) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (4aR,8S,8aR)-8,8a-dimethyl-4,4a,5,6,7,8-hexahydro-1H-isochromen-3-one.

Molecular Properties

Compound Name(4aR,8S,8aR)-8,8a-dimethyl-4,4a,5,6,7,8-hexahydro-1H-isochromen-3-one
PubChem CID162402473
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(4aR,8S,8aR)-8,8a-dimethyl-4,4a,5,6,7,8-hexahydro-1H-isochromen-3-one
SMILESC[C@H]1CCC[C@@H]2CC(=O)OC[C@@]21C
InChIInChI=1S/C11H18O2/c1-8-4-3-5-9-6-10(12)13-7-11(8,9)2/h8-9H,3-7H2,1-2H3/t8-,9+,11+/m0/s1
InChIKeyOVJMBYGRUYGOHT-IQJOONFLSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,8S,8aR)-8,8a-dimethyl-4,4a,5,6,7,8-hexahydro-1H-isochromen-3-one?
The IUPAC name of (4aR,8S,8aR)-8,8a-dimethyl-4,4a,5,6,7,8-hexahydro-1H-isochromen-3-one (CID 162402473) is (4aR,8S,8aR)-8,8a-dimethyl-4,4a,5,6,7,8-hexahydro-1H-isochromen-3-one.
What is the SMILES notation for (4aR,8S,8aR)-8,8a-dimethyl-4,4a,5,6,7,8-hexahydro-1H-isochromen-3-one?
The canonical SMILES for (4aR,8S,8aR)-8,8a-dimethyl-4,4a,5,6,7,8-hexahydro-1H-isochromen-3-one is C[C@H]1CCC[C@@H]2CC(=O)OC[C@@]21C.
What is the InChIKey of (4aR,8S,8aR)-8,8a-dimethyl-4,4a,5,6,7,8-hexahydro-1H-isochromen-3-one?
The InChIKey is OVJMBYGRUYGOHT-IQJOONFLSA-N. The full InChI is InChI=1S/C11H18O2/c1-8-4-3-5-9-6-10(12)13-7-11(8,9)2/h8-9H,3-7H2,1-2H3/t8-,9+,11+/m0/s1.
What are the key properties of (4aR,8S,8aR)-8,8a-dimethyl-4,4a,5,6,7,8-hexahydro-1H-isochromen-3-one?
(4aR,8S,8aR)-8,8a-dimethyl-4,4a,5,6,7,8-hexahydro-1H-isochromen-3-one has a molecular weight of 182.26 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8S,8aR)-8,8a-dimethyl-4,4a,5,6,7,8-hexahydro-1H-isochromen-3-one is sourced from PubChem (CID 162402473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).