(3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one;carbon dioxide;propane

C21H35NO6 — CID 158254785

IUPAC(3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one;carbon dioxide;propane
SMILESCCC.CN(C)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](O)[C@]4(CO4)[C@@H]3C[C@H]12.O=C=O
InChIInChI=1S/C17H27NO4.C3H8.CO2/c1-16-5-4-14(19)17(9-21-17)13(16)6-10-11(8-18(2)3)15(20)22-12(10)7-16;1-3-2;2-1-3/h10-14,19H,4-9H2,1-3H3;3H2,1-2H3;/t10-,11+,12-,13-,14-,16-,17+;;/m1../s1
InChIKeyGHDNALXITSRVOT-KENZVBCVSA-N
MW397.51 g/mol
LogP1.88
Rot. Bonds2

About (3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one;carbon dioxide;propane

(3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one;carbon dioxide;propane (PubChem CID 158254785) has the molecular formula C21H35NO6 and a molecular weight of 397.51 g/mol. Its IUPAC name is (3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one;carbon dioxide;propane.

Molecular Properties

Compound Name(3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one;carbon dioxide;propane
PubChem CID158254785
Molecular FormulaC21H35NO6
Molecular Weight397.51 g/mol
Exact Mass397.25
IUPAC Name(3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one;carbon dioxide;propane
SMILESCCC.CN(C)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](O)[C@]4(CO4)[C@@H]3C[C@H]12.O=C=O
InChIInChI=1S/C17H27NO4.C3H8.CO2/c1-16-5-4-14(19)17(9-21-17)13(16)6-10-11(8-18(2)3)15(20)22-12(10)7-16;1-3-2;2-1-3/h10-14,19H,4-9H2,1-3H3;3H2,1-2H3;/t10-,11+,12-,13-,14-,16-,17+;;/m1../s1
InChIKeyGHDNALXITSRVOT-KENZVBCVSA-N
XLogP1.88
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.51
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one;carbon dioxide;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one;carbon dioxide;propane?
The IUPAC name of (3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one;carbon dioxide;propane (CID 158254785) is (3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one;carbon dioxide;propane.
What is the SMILES notation for (3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one;carbon dioxide;propane?
The canonical SMILES for (3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one;carbon dioxide;propane is CCC.CN(C)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](O)[C@]4(CO4)[C@@H]3C[C@H]12.O=C=O.
What is the InChIKey of (3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one;carbon dioxide;propane?
The InChIKey is GHDNALXITSRVOT-KENZVBCVSA-N. The full InChI is InChI=1S/C17H27NO4.C3H8.CO2/c1-16-5-4-14(19)17(9-21-17)13(16)6-10-11(8-18(2)3)15(20)22-12(10)7-16;1-3-2;2-1-3/h10-14,19H,4-9H2,1-3H3;3H2,1-2H3;/t10-,11+,12-,13-,14-,16-,17+;;/m1../s1.
What are the key properties of (3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one;carbon dioxide;propane?
(3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one;carbon dioxide;propane has a molecular weight of 397.51 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one;carbon dioxide;propane is sourced from PubChem (CID 158254785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).