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

C18H27NO5 — CID 42600801

IUPACmethyl 2-[[(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-2-oxo-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-3-yl]-methylamino]acetate
SMILESCOC(=O)CN(C)C1C(=O)O[C@H]2C3=C(C)CCC[C@]3(C)CCC12O
InChIInChI=1S/C18H27NO5/c1-11-6-5-7-17(2)8-9-18(22)14(19(3)10-12(20)23-4)16(21)24-15(18)13(11)17/h14-15,22H,5-10H2,1-4H3/t14?,15-,17+,18?/m0/s1
InChIKeyMZKUMWHPQQJPAY-HILOLKJVSA-N
MW337.42 g/mol
LogP1.42
Rot. Bonds3

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

methyl 2-[[(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-2-oxo-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-3-yl]-methylamino]acetate (PubChem CID 42600801) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is methyl 2-[[(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-2-oxo-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-3-yl]-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-2-oxo-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-3-yl]-methylamino]acetate
PubChem CID42600801
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Namemethyl 2-[[(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-2-oxo-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-3-yl]-methylamino]acetate
SMILESCOC(=O)CN(C)C1C(=O)O[C@H]2C3=C(C)CCC[C@]3(C)CCC12O
InChIInChI=1S/C18H27NO5/c1-11-6-5-7-17(2)8-9-18(22)14(19(3)10-12(20)23-4)16(21)24-15(18)13(11)17/h14-15,22H,5-10H2,1-4H3/t14?,15-,17+,18?/m0/s1
InChIKeyMZKUMWHPQQJPAY-HILOLKJVSA-N
XLogP1.42
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[[(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-2-oxo-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-3-yl]-methylamino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-2-oxo-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-3-yl]-methylamino]acetate?
The IUPAC name of methyl 2-[[(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-2-oxo-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-3-yl]-methylamino]acetate (CID 42600801) is methyl 2-[[(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-2-oxo-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-3-yl]-methylamino]acetate.
What is the SMILES notation for methyl 2-[[(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-2-oxo-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-3-yl]-methylamino]acetate?
The canonical SMILES for methyl 2-[[(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-2-oxo-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-3-yl]-methylamino]acetate is COC(=O)CN(C)C1C(=O)O[C@H]2C3=C(C)CCC[C@]3(C)CCC12O.
What is the InChIKey of methyl 2-[[(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-2-oxo-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-3-yl]-methylamino]acetate?
The InChIKey is MZKUMWHPQQJPAY-HILOLKJVSA-N. The full InChI is InChI=1S/C18H27NO5/c1-11-6-5-7-17(2)8-9-18(22)14(19(3)10-12(20)23-4)16(21)24-15(18)13(11)17/h14-15,22H,5-10H2,1-4H3/t14?,15-,17+,18?/m0/s1.
What are the key properties of methyl 2-[[(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-2-oxo-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-3-yl]-methylamino]acetate?
methyl 2-[[(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-2-oxo-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-3-yl]-methylamino]acetate has a molecular weight of 337.42 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-2-oxo-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-3-yl]-methylamino]acetate is sourced from PubChem (CID 42600801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).