4-[(2S,3aR,5aS,6R,7R,9aR,9bS)-7-hydroxy-3a,6,9a-trimethyl-6-[[(2-methylphenyl)methylamino]methyl]-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one

C28H39NO4 — CID 177188268

IUPAC4-[(2S,3aR,5aS,6R,7R,9aR,9bS)-7-hydroxy-3a,6,9a-trimethyl-6-[[(2-methylphenyl)methylamino]methyl]-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one
SMILESCc1ccccc1CNC[C@@]1(C)[C@H]2CC[C@@]3(C)O[C@H](C4=CCOC4=O)C[C@H]3[C@]2(C)CC[C@H]1O
InChIInChI=1S/C28H39NO4/c1-18-7-5-6-8-19(18)16-29-17-27(3)22-9-13-28(4)23(26(22,2)12-10-24(27)30)15-21(33-28)20-11-14-32-25(20)31/h5-8,11,21-24,29-30H,9-10,12-17H2,1-4H3/t21-,22-,23-,24+,26+,27-,28+/m0/s1
InChIKeySKNAXTXVJILCNP-WCHQAUCYSA-N
MW453.62 g/mol
LogP4.31
Rot. Bonds5

About 4-[(2S,3aR,5aS,6R,7R,9aR,9bS)-7-hydroxy-3a,6,9a-trimethyl-6-[[(2-methylphenyl)methylamino]methyl]-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one

4-[(2S,3aR,5aS,6R,7R,9aR,9bS)-7-hydroxy-3a,6,9a-trimethyl-6-[[(2-methylphenyl)methylamino]methyl]-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one (PubChem CID 177188268) has the molecular formula C28H39NO4 and a molecular weight of 453.62 g/mol. Its IUPAC name is 4-[(2S,3aR,5aS,6R,7R,9aR,9bS)-7-hydroxy-3a,6,9a-trimethyl-6-[[(2-methylphenyl)methylamino]methyl]-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[(2S,3aR,5aS,6R,7R,9aR,9bS)-7-hydroxy-3a,6,9a-trimethyl-6-[[(2-methylphenyl)methylamino]methyl]-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one
PubChem CID177188268
Molecular FormulaC28H39NO4
Molecular Weight453.62 g/mol
Exact Mass453.29
IUPAC Name4-[(2S,3aR,5aS,6R,7R,9aR,9bS)-7-hydroxy-3a,6,9a-trimethyl-6-[[(2-methylphenyl)methylamino]methyl]-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one
SMILESCc1ccccc1CNC[C@@]1(C)[C@H]2CC[C@@]3(C)O[C@H](C4=CCOC4=O)C[C@H]3[C@]2(C)CC[C@H]1O
InChIInChI=1S/C28H39NO4/c1-18-7-5-6-8-19(18)16-29-17-27(3)22-9-13-28(4)23(26(22,2)12-10-24(27)30)15-21(33-28)20-11-14-32-25(20)31/h5-8,11,21-24,29-30H,9-10,12-17H2,1-4H3/t21-,22-,23-,24+,26+,27-,28+/m0/s1
InChIKeySKNAXTXVJILCNP-WCHQAUCYSA-N
XLogP4.31
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.62
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(2S,3aR,5aS,6R,7R,9aR,9bS)-7-hydroxy-3a,6,9a-trimethyl-6-[[(2-methylphenyl)methylamino]methyl]-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3aR,5aS,6R,7R,9aR,9bS)-7-hydroxy-3a,6,9a-trimethyl-6-[[(2-methylphenyl)methylamino]methyl]-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one?
The IUPAC name of 4-[(2S,3aR,5aS,6R,7R,9aR,9bS)-7-hydroxy-3a,6,9a-trimethyl-6-[[(2-methylphenyl)methylamino]methyl]-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one (CID 177188268) is 4-[(2S,3aR,5aS,6R,7R,9aR,9bS)-7-hydroxy-3a,6,9a-trimethyl-6-[[(2-methylphenyl)methylamino]methyl]-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one.
What is the SMILES notation for 4-[(2S,3aR,5aS,6R,7R,9aR,9bS)-7-hydroxy-3a,6,9a-trimethyl-6-[[(2-methylphenyl)methylamino]methyl]-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one?
The canonical SMILES for 4-[(2S,3aR,5aS,6R,7R,9aR,9bS)-7-hydroxy-3a,6,9a-trimethyl-6-[[(2-methylphenyl)methylamino]methyl]-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one is Cc1ccccc1CNC[C@@]1(C)[C@H]2CC[C@@]3(C)O[C@H](C4=CCOC4=O)C[C@H]3[C@]2(C)CC[C@H]1O.
What is the InChIKey of 4-[(2S,3aR,5aS,6R,7R,9aR,9bS)-7-hydroxy-3a,6,9a-trimethyl-6-[[(2-methylphenyl)methylamino]methyl]-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one?
The InChIKey is SKNAXTXVJILCNP-WCHQAUCYSA-N. The full InChI is InChI=1S/C28H39NO4/c1-18-7-5-6-8-19(18)16-29-17-27(3)22-9-13-28(4)23(26(22,2)12-10-24(27)30)15-21(33-28)20-11-14-32-25(20)31/h5-8,11,21-24,29-30H,9-10,12-17H2,1-4H3/t21-,22-,23-,24+,26+,27-,28+/m0/s1.
What are the key properties of 4-[(2S,3aR,5aS,6R,7R,9aR,9bS)-7-hydroxy-3a,6,9a-trimethyl-6-[[(2-methylphenyl)methylamino]methyl]-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one?
4-[(2S,3aR,5aS,6R,7R,9aR,9bS)-7-hydroxy-3a,6,9a-trimethyl-6-[[(2-methylphenyl)methylamino]methyl]-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one has a molecular weight of 453.62 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3aR,5aS,6R,7R,9aR,9bS)-7-hydroxy-3a,6,9a-trimethyl-6-[[(2-methylphenyl)methylamino]methyl]-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one is sourced from PubChem (CID 177188268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).