(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(piperazin-1-ylmethyl)-4,5,6,7,8,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one

C19H32N2O3 — CID 42599562

IUPAC(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(piperazin-1-ylmethyl)-4,5,6,7,8,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCC1CCC[C@]2(C)CCC3(O)C(CN4CCNCC4)C(=O)O[C@H]3C12
InChIInChI=1S/C19H32N2O3/c1-13-4-3-5-18(2)6-7-19(23)14(12-21-10-8-20-9-11-21)17(22)24-16(19)15(13)18/h13-16,20,23H,3-12H2,1-2H3/t13?,14?,15?,16-,18+,19?/m0/s1
InChIKeyPFOFMMUHCABYID-NWJJSSMHSA-N
MW336.48 g/mol
LogP1.40
Rot. Bonds2

About (5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(piperazin-1-ylmethyl)-4,5,6,7,8,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one

(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(piperazin-1-ylmethyl)-4,5,6,7,8,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one (PubChem CID 42599562) has the molecular formula C19H32N2O3 and a molecular weight of 336.48 g/mol. Its IUPAC name is (5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(piperazin-1-ylmethyl)-4,5,6,7,8,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(piperazin-1-ylmethyl)-4,5,6,7,8,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
PubChem CID42599562
Molecular FormulaC19H32N2O3
Molecular Weight336.48 g/mol
Exact Mass336.24
IUPAC Name(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(piperazin-1-ylmethyl)-4,5,6,7,8,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCC1CCC[C@]2(C)CCC3(O)C(CN4CCNCC4)C(=O)O[C@H]3C12
InChIInChI=1S/C19H32N2O3/c1-13-4-3-5-18(2)6-7-19(23)14(12-21-10-8-20-9-11-21)17(22)24-16(19)15(13)18/h13-16,20,23H,3-12H2,1-2H3/t13?,14?,15?,16-,18+,19?/m0/s1
InChIKeyPFOFMMUHCABYID-NWJJSSMHSA-N
XLogP1.40
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(piperazin-1-ylmethyl)-4,5,6,7,8,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(piperazin-1-ylmethyl)-4,5,6,7,8,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one?
The IUPAC name of (5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(piperazin-1-ylmethyl)-4,5,6,7,8,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one (CID 42599562) is (5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(piperazin-1-ylmethyl)-4,5,6,7,8,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one.
What is the SMILES notation for (5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(piperazin-1-ylmethyl)-4,5,6,7,8,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one?
The canonical SMILES for (5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(piperazin-1-ylmethyl)-4,5,6,7,8,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one is CC1CCC[C@]2(C)CCC3(O)C(CN4CCNCC4)C(=O)O[C@H]3C12.
What is the InChIKey of (5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(piperazin-1-ylmethyl)-4,5,6,7,8,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one?
The InChIKey is PFOFMMUHCABYID-NWJJSSMHSA-N. The full InChI is InChI=1S/C19H32N2O3/c1-13-4-3-5-18(2)6-7-19(23)14(12-21-10-8-20-9-11-21)17(22)24-16(19)15(13)18/h13-16,20,23H,3-12H2,1-2H3/t13?,14?,15?,16-,18+,19?/m0/s1.
What are the key properties of (5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(piperazin-1-ylmethyl)-4,5,6,7,8,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one?
(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(piperazin-1-ylmethyl)-4,5,6,7,8,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one has a molecular weight of 336.48 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(piperazin-1-ylmethyl)-4,5,6,7,8,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one is sourced from PubChem (CID 42599562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).