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

C19H30N2O3 — CID 42599314

IUPAC(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(piperazin-1-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCC1=C2[C@@H]3OC(=O)C(CN4CCNCC4)C3(O)CC[C@@]2(C)CCC1
InChIInChI=1S/C19H30N2O3/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/h14,16,20,23H,3-12H2,1-2H3/t14?,16-,18+,19?/m0/s1
InChIKeyPMBVOJMEXOZLDU-KFKPPOKLSA-N
MW334.46 g/mol
LogP1.46
Rot. Bonds2

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

(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(piperazin-1-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one (PubChem CID 42599314) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is (5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(piperazin-1-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(piperazin-1-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
PubChem CID42599314
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(piperazin-1-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCC1=C2[C@@H]3OC(=O)C(CN4CCNCC4)C3(O)CC[C@@]2(C)CCC1
InChIInChI=1S/C19H30N2O3/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/h14,16,20,23H,3-12H2,1-2H3/t14?,16-,18+,19?/m0/s1
InChIKeyPMBVOJMEXOZLDU-KFKPPOKLSA-N
XLogP1.46
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(piperazin-1-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one?
The IUPAC name of (5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(piperazin-1-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one (CID 42599314) is (5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(piperazin-1-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one.
What is the SMILES notation for (5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(piperazin-1-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one?
The canonical SMILES for (5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(piperazin-1-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one is CC1=C2[C@@H]3OC(=O)C(CN4CCNCC4)C3(O)CC[C@@]2(C)CCC1.
What is the InChIKey of (5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(piperazin-1-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one?
The InChIKey is PMBVOJMEXOZLDU-KFKPPOKLSA-N. The full InChI is InChI=1S/C19H30N2O3/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/h14,16,20,23H,3-12H2,1-2H3/t14?,16-,18+,19?/m0/s1.
What are the key properties of (5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(piperazin-1-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one?
(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(piperazin-1-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one has a molecular weight of 334.46 g/mol, XLogP of 1.46, 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)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one is sourced from PubChem (CID 42599314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).