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

C20H31NO4 — CID 42599310

IUPAC(5aR,9bS)-3a-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCC1=C2[C@@H]3OC(=O)C(CN4CCC(O)CC4)C3(O)CC[C@@]2(C)CCC1
InChIInChI=1S/C20H31NO4/c1-13-4-3-7-19(2)8-9-20(24)15(18(23)25-17(20)16(13)19)12-21-10-5-14(22)6-11-21/h14-15,17,22,24H,3-12H2,1-2H3/t15?,17-,19+,20?/m0/s1
InChIKeyIHBICPXGLHRTGA-LBCUXPGKSA-N
MW349.47 g/mol
LogP2.02
Rot. Bonds2

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

(5aR,9bS)-3a-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one (PubChem CID 42599310) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is (5aR,9bS)-3a-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(5aR,9bS)-3a-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
PubChem CID42599310
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name(5aR,9bS)-3a-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCC1=C2[C@@H]3OC(=O)C(CN4CCC(O)CC4)C3(O)CC[C@@]2(C)CCC1
InChIInChI=1S/C20H31NO4/c1-13-4-3-7-19(2)8-9-20(24)15(18(23)25-17(20)16(13)19)12-21-10-5-14(22)6-11-21/h14-15,17,22,24H,3-12H2,1-2H3/t15?,17-,19+,20?/m0/s1
InChIKeyIHBICPXGLHRTGA-LBCUXPGKSA-N
XLogP2.02
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 52.02
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-3-[(4-hydroxypiperidin-1-yl)methyl]-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one?
The IUPAC name of (5aR,9bS)-3a-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one (CID 42599310) is (5aR,9bS)-3a-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one.
What is the SMILES notation for (5aR,9bS)-3a-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one?
The canonical SMILES for (5aR,9bS)-3a-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one is CC1=C2[C@@H]3OC(=O)C(CN4CCC(O)CC4)C3(O)CC[C@@]2(C)CCC1.
What is the InChIKey of (5aR,9bS)-3a-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one?
The InChIKey is IHBICPXGLHRTGA-LBCUXPGKSA-N. The full InChI is InChI=1S/C20H31NO4/c1-13-4-3-7-19(2)8-9-20(24)15(18(23)25-17(20)16(13)19)12-21-10-5-14(22)6-11-21/h14-15,17,22,24H,3-12H2,1-2H3/t15?,17-,19+,20?/m0/s1.
What are the key properties of (5aR,9bS)-3a-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one?
(5aR,9bS)-3a-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one has a molecular weight of 349.47 g/mol, XLogP of 2.02, 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-3-[(4-hydroxypiperidin-1-yl)methyl]-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one is sourced from PubChem (CID 42599310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).