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 66842435

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)CNCC1C(=O)O[C@H]2C3=C(C)CCC[C@]3(C)CCC12O
InChIInChI=1S/C18H27NO5/c1-11-5-4-6-17(2)7-8-18(22)12(9-19-10-13(20)23-3)16(21)24-15(18)14(11)17/h12,15,19,22H,4-10H2,1-3H3/t12?,15-,17+,18?/m0/s1
InChIKeyTWIPDDOLRPPLSJ-UDYQRUHISA-N
MW337.42 g/mol
LogP1.32
Rot. Bonds4

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 66842435) 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 CID66842435
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)CNCC1C(=O)O[C@H]2C3=C(C)CCC[C@]3(C)CCC12O
InChIInChI=1S/C18H27NO5/c1-11-5-4-6-17(2)7-8-18(22)12(9-19-10-13(20)23-3)16(21)24-15(18)14(11)17/h12,15,19,22H,4-10H2,1-3H3/t12?,15-,17+,18?/m0/s1
InChIKeyTWIPDDOLRPPLSJ-UDYQRUHISA-N
XLogP1.32
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.32
H-Bond Donors ≤ 52
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 66842435) 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)CNCC1C(=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 TWIPDDOLRPPLSJ-UDYQRUHISA-N. The full InChI is InChI=1S/C18H27NO5/c1-11-5-4-6-17(2)7-8-18(22)12(9-19-10-13(20)23-3)16(21)24-15(18)14(11)17/h12,15,19,22H,4-10H2,1-3H3/t12?,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 1.32, 4 rotatable bonds, 2 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 66842435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).