(3R,3aS,4S,4aR,5R,9aR)-4-hydroxy-3-[[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C25H35NO4 — CID 7078481

IUPAC(3R,3aS,4S,4aR,5R,9aR)-4-hydroxy-3-[[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESC[C@@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN(C)[C@@H](C)[C@@H](O)c4ccccc4)[C@H]3[C@H](O)[C@@]21C
InChIInChI=1S/C25H35NO4/c1-15-9-8-12-18-13-20-21(23(28)25(15,18)3)19(24(29)30-20)14-26(4)16(2)22(27)17-10-6-5-7-11-17/h5-7,10-12,15-16,19-23,27-28H,8-9,13-14H2,1-4H3/t15-,16+,19+,20-,21-,22-,23+,25-/m1/s1
InChIKeySYTZVGPWDLPTPO-KSSLHLJXSA-N
MW413.56 g/mol
LogP3.33
Rot. Bonds5

About (3R,3aS,4S,4aR,5R,9aR)-4-hydroxy-3-[[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

(3R,3aS,4S,4aR,5R,9aR)-4-hydroxy-3-[[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 7078481) has the molecular formula C25H35NO4 and a molecular weight of 413.56 g/mol. Its IUPAC name is (3R,3aS,4S,4aR,5R,9aR)-4-hydroxy-3-[[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aS,4S,4aR,5R,9aR)-4-hydroxy-3-[[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID7078481
Molecular FormulaC25H35NO4
Molecular Weight413.56 g/mol
Exact Mass413.26
IUPAC Name(3R,3aS,4S,4aR,5R,9aR)-4-hydroxy-3-[[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESC[C@@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN(C)[C@@H](C)[C@@H](O)c4ccccc4)[C@H]3[C@H](O)[C@@]21C
InChIInChI=1S/C25H35NO4/c1-15-9-8-12-18-13-20-21(23(28)25(15,18)3)19(24(29)30-20)14-26(4)16(2)22(27)17-10-6-5-7-11-17/h5-7,10-12,15-16,19-23,27-28H,8-9,13-14H2,1-4H3/t15-,16+,19+,20-,21-,22-,23+,25-/m1/s1
InChIKeySYTZVGPWDLPTPO-KSSLHLJXSA-N
XLogP3.33
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,3aS,4S,4aR,5R,9aR)-4-hydroxy-3-[[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one with MolForge

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Related Compounds

[(3S,3aS,4R,4aR,5R,9aR)-4-hydroxy-4a,5-dimethyl-2-oxo-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-[(1S)-1-phenylethyl]azanium
CID 7002356
(3S,3aS,4R,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[[(1S)-1-phenylethyl]amino]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 7002355
(3S,3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[[(1S)-1-phenylethyl]amino]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 7002353
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CID 162968065
(3aS,4S,4aR,5S,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 131664577
4-hydroxy-3-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 3648212
(3S,3aS,4R,4aR,5S,9aR)-3-[(4-ethylpiperazin-1-yl)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 7086980
(3S,3aR,4S,4aR,5R,9aR)-4-hydroxy-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163055849
(3S,3aS,4R,4aR,5S,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11870840
(3S,3aR,4S,4aR,5R,9aR)-4-hydroxy-4a,5-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163077289
4-hydroxy-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 4296196
3-[[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 3950863

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4S,4aR,5R,9aR)-4-hydroxy-3-[[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (3R,3aS,4S,4aR,5R,9aR)-4-hydroxy-3-[[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 7078481) is (3R,3aS,4S,4aR,5R,9aR)-4-hydroxy-3-[[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3R,3aS,4S,4aR,5R,9aR)-4-hydroxy-3-[[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (3R,3aS,4S,4aR,5R,9aR)-4-hydroxy-3-[[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN(C)[C@@H](C)[C@@H](O)c4ccccc4)[C@H]3[C@H](O)[C@@]21C.
What is the InChIKey of (3R,3aS,4S,4aR,5R,9aR)-4-hydroxy-3-[[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is SYTZVGPWDLPTPO-KSSLHLJXSA-N. The full InChI is InChI=1S/C25H35NO4/c1-15-9-8-12-18-13-20-21(23(28)25(15,18)3)19(24(29)30-20)14-26(4)16(2)22(27)17-10-6-5-7-11-17/h5-7,10-12,15-16,19-23,27-28H,8-9,13-14H2,1-4H3/t15-,16+,19+,20-,21-,22-,23+,25-/m1/s1.
What are the key properties of (3R,3aS,4S,4aR,5R,9aR)-4-hydroxy-3-[[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
(3R,3aS,4S,4aR,5R,9aR)-4-hydroxy-3-[[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 413.56 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4S,4aR,5R,9aR)-4-hydroxy-3-[[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 7078481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).