(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

C24H32N2O5 — CID 11875342

IUPAC(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
SMILESC[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCN(C(=O)c5ccco5)CC4)[C@H]3[C@@H](O)[C@@]21C
InChIInChI=1S/C24H32N2O5/c1-15-5-3-6-16-13-19-20(21(27)24(15,16)2)17(23(29)31-19)14-25-8-10-26(11-9-25)22(28)18-7-4-12-30-18/h4,6-7,12,15,17,19-21,27H,3,5,8-11,13-14H2,1-2H3/t15-,17-,19-,20-,21-,24-/m1/s1
InChIKeyKJPDWMMNIXDJJC-SSLQNFTLSA-N
MW428.53 g/mol
LogP2.32
Rot. Bonds3

About (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

(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 (PubChem CID 11875342) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11875342
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Name(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
SMILESC[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCN(C(=O)c5ccco5)CC4)[C@H]3[C@@H](O)[C@@]21C
InChIInChI=1S/C24H32N2O5/c1-15-5-3-6-16-13-19-20(21(27)24(15,16)2)17(23(29)31-19)14-25-8-10-26(11-9-25)22(28)18-7-4-12-30-18/h4,6-7,12,15,17,19-21,27H,3,5,8-11,13-14H2,1-2H3/t15-,17-,19-,20-,21-,24-/m1/s1
InChIKeyKJPDWMMNIXDJJC-SSLQNFTLSA-N
XLogP2.32
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(3S,3aR,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 163077120
(3S,3aS,4R,4aR,5R,9aR)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 40806805
(3S,3aR,4S,4aR,5R,9aR)-4-hydroxy-3-[[4-[hydroxy(diphenyl)methyl]piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 162858538
(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
4-hydroxy-4a,5-dimethyl-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 3733399
(3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 131665235
(3S,3aS,4S,4aR,5S,9aR)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 7004570
(3aS,4S,4aR,5R,9aR)-3-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 154808937
(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
(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
(3R,3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 98657687
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCN(C(=O)c5ccco5)CC4)[C@H]3[C@@H](O)[C@@]21C.
What is the InChIKey of (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?
The InChIKey is KJPDWMMNIXDJJC-SSLQNFTLSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-15-5-3-6-16-13-19-20(21(27)24(15,16)2)17(23(29)31-19)14-25-8-10-26(11-9-25)22(28)18-7-4-12-30-18/h4,6-7,12,15,17,19-21,27H,3,5,8-11,13-14H2,1-2H3/t15-,17-,19-,20-,21-,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 428.53 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11875342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).