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

C27H36N2O5 — CID 163076194

IUPAC(3S,3aR,4R,4aR,5S,9aR)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-hydroxy-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](CN4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@@H]3[C@@H](O)[C@@]21C
InChIInChI=1S/C27H36N2O5/c1-17-4-3-5-19-13-23-24(25(30)27(17,19)2)20(26(31)34-23)15-29-10-8-28(9-11-29)14-18-6-7-21-22(12-18)33-16-32-21/h5-7,12,17,20,23-25,30H,3-4,8-11,13-16H2,1-2H3/t17-,20+,23+,24-,25+,27+/m0/s1
InChIKeyOSFUKEIVCIPOJC-YLXAOROLSA-N
MW468.59 g/mol
LogP2.82
Rot. Bonds4

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

(3S,3aR,4R,4aR,5S,9aR)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 163076194) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is (3S,3aR,4R,4aR,5S,9aR)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aR,4R,4aR,5S,9aR)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID163076194
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Name(3S,3aR,4R,4aR,5S,9aR)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-hydroxy-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](CN4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@@H]3[C@@H](O)[C@@]21C
InChIInChI=1S/C27H36N2O5/c1-17-4-3-5-19-13-23-24(25(30)27(17,19)2)20(26(31)34-23)15-29-10-8-28(9-11-29)14-18-6-7-21-22(12-18)33-16-32-21/h5-7,12,17,20,23-25,30H,3-4,8-11,13-16H2,1-2H3/t17-,20+,23+,24-,25+,27+/m0/s1
InChIKeyOSFUKEIVCIPOJC-YLXAOROLSA-N
XLogP2.82
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,3aR,4R,4aR,5S,9aR)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-hydroxy-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,3aR,4S,4aR,5S,9aR)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163076193
(3R,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 163055853
(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
(3S,3aS,4R,4aR,5R,9aR)-3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11875342
(3S,3aR,4S,4aR,5R,9aR)-3-[[(1-benzylpiperidin-4-yl)amino]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 162968065
4-hydroxy-3-[(3-methoxypropylamino)methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 3843022
(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
(3R,3aS,4aS,8aR,9aR)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 163101028
(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
4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
CID 3518794
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4R,4aR,5S,9aR)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (3S,3aR,4R,4aR,5S,9aR)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 163076194) is (3S,3aR,4R,4aR,5S,9aR)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aR,4R,4aR,5S,9aR)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (3S,3aR,4R,4aR,5S,9aR)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-hydroxy-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](CN4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@@H]3[C@@H](O)[C@@]21C.
What is the InChIKey of (3S,3aR,4R,4aR,5S,9aR)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is OSFUKEIVCIPOJC-YLXAOROLSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-17-4-3-5-19-13-23-24(25(30)27(17,19)2)20(26(31)34-23)15-29-10-8-28(9-11-29)14-18-6-7-21-22(12-18)33-16-32-21/h5-7,12,17,20,23-25,30H,3-4,8-11,13-16H2,1-2H3/t17-,20+,23+,24-,25+,27+/m0/s1.
What are the key properties of (3S,3aR,4R,4aR,5S,9aR)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
(3S,3aR,4R,4aR,5S,9aR)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 468.59 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4R,4aR,5S,9aR)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 163076194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).