methyl 2-[(3aS,3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-3-oxo-1,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e]isoindol-2-yl]acetate

C23H35NO3 — CID 101493949

IUPACmethyl 2-[(3aS,3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-3-oxo-1,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e]isoindol-2-yl]acetate
SMILESCOC(=O)CN1CC2=CC[C@H]3[C@@](C)(CC[C@H]4C(C)(C)CCC[C@]34C)[C@@H]2C1=O
InChIInChI=1S/C23H35NO3/c1-21(2)10-6-11-22(3)16(21)9-12-23(4)17(22)8-7-15-13-24(14-18(25)27-5)20(26)19(15)23/h7,16-17,19H,6,8-14H2,1-5H3/t16-,17+,19-,22-,23+/m0/s1
InChIKeyRAFZYCOHMYGSSK-IGGQLTPSSA-N
MW373.54 g/mol
LogP4.20
Rot. Bonds2

About methyl 2-[(3aS,3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-3-oxo-1,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e]isoindol-2-yl]acetate

methyl 2-[(3aS,3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-3-oxo-1,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e]isoindol-2-yl]acetate (PubChem CID 101493949) has the molecular formula C23H35NO3 and a molecular weight of 373.54 g/mol. Its IUPAC name is methyl 2-[(3aS,3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-3-oxo-1,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e]isoindol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aS,3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-3-oxo-1,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e]isoindol-2-yl]acetate
PubChem CID101493949
Molecular FormulaC23H35NO3
Molecular Weight373.54 g/mol
Exact Mass373.26
IUPAC Namemethyl 2-[(3aS,3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-3-oxo-1,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e]isoindol-2-yl]acetate
SMILESCOC(=O)CN1CC2=CC[C@H]3[C@@](C)(CC[C@H]4C(C)(C)CCC[C@]34C)[C@@H]2C1=O
InChIInChI=1S/C23H35NO3/c1-21(2)10-6-11-22(3)16(21)9-12-23(4)17(22)8-7-15-13-24(14-18(25)27-5)20(26)19(15)23/h7,16-17,19H,6,8-14H2,1-5H3/t16-,17+,19-,22-,23+/m0/s1
InChIKeyRAFZYCOHMYGSSK-IGGQLTPSSA-N
XLogP4.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[(3aS,3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-3-oxo-1,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e]isoindol-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aS,3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-3-oxo-1,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e]isoindol-2-yl]acetate?
The IUPAC name of methyl 2-[(3aS,3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-3-oxo-1,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e]isoindol-2-yl]acetate (CID 101493949) is methyl 2-[(3aS,3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-3-oxo-1,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e]isoindol-2-yl]acetate.
What is the SMILES notation for methyl 2-[(3aS,3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-3-oxo-1,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e]isoindol-2-yl]acetate?
The canonical SMILES for methyl 2-[(3aS,3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-3-oxo-1,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e]isoindol-2-yl]acetate is COC(=O)CN1CC2=CC[C@H]3[C@@](C)(CC[C@H]4C(C)(C)CCC[C@]34C)[C@@H]2C1=O.
What is the InChIKey of methyl 2-[(3aS,3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-3-oxo-1,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e]isoindol-2-yl]acetate?
The InChIKey is RAFZYCOHMYGSSK-IGGQLTPSSA-N. The full InChI is InChI=1S/C23H35NO3/c1-21(2)10-6-11-22(3)16(21)9-12-23(4)17(22)8-7-15-13-24(14-18(25)27-5)20(26)19(15)23/h7,16-17,19H,6,8-14H2,1-5H3/t16-,17+,19-,22-,23+/m0/s1.
What are the key properties of methyl 2-[(3aS,3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-3-oxo-1,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e]isoindol-2-yl]acetate?
methyl 2-[(3aS,3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-3-oxo-1,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e]isoindol-2-yl]acetate has a molecular weight of 373.54 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aS,3bR,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-3-oxo-1,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e]isoindol-2-yl]acetate is sourced from PubChem (CID 101493949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).