4a-hydroxy-5-methoxy-5,8a-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C27H37F3N2O4 — CID 3632375

IUPAC4a-hydroxy-5-methoxy-5,8a-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCOC1(C)CCCC2(C)CC3OC(=O)C(CN4CCN(c5cccc(C(F)(F)F)c5)CC4)C3CC21O
InChIInChI=1S/C27H37F3N2O4/c1-24-8-5-9-25(2,35-3)26(24,34)15-20-21(23(33)36-22(20)16-24)17-31-10-12-32(13-11-31)19-7-4-6-18(14-19)27(28,29)30/h4,6-7,14,20-22,34H,5,8-13,15-17H2,1-3H3
InChIKeyVTZRNFGNLKRMNG-UHFFFAOYSA-N
MW510.60 g/mol
LogP4.11
Rot. Bonds4

About 4a-hydroxy-5-methoxy-5,8a-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

4a-hydroxy-5-methoxy-5,8a-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 3632375) has the molecular formula C27H37F3N2O4 and a molecular weight of 510.60 g/mol. Its IUPAC name is 4a-hydroxy-5-methoxy-5,8a-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name4a-hydroxy-5-methoxy-5,8a-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID3632375
Molecular FormulaC27H37F3N2O4
Molecular Weight510.60 g/mol
Exact Mass510.27
IUPAC Name4a-hydroxy-5-methoxy-5,8a-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCOC1(C)CCCC2(C)CC3OC(=O)C(CN4CCN(c5cccc(C(F)(F)F)c5)CC4)C3CC21O
InChIInChI=1S/C27H37F3N2O4/c1-24-8-5-9-25(2,35-3)26(24,34)15-20-21(23(33)36-22(20)16-24)17-31-10-12-32(13-11-31)19-7-4-6-18(14-19)27(28,29)30/h4,6-7,14,20-22,34H,5,8-13,15-17H2,1-3H3
InChIKeyVTZRNFGNLKRMNG-UHFFFAOYSA-N
XLogP4.11
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4a-hydroxy-5-methoxy-5,8a-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one with MolForge

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Related Compounds

(3r,3Ar,4as,8ar,9ar)-8a-methyl-5-methylidene-3-{[4-(4-fluorophenyl)piperazin-1-yl]methyl} decahydronaphtho[2,3-b]furan-2-one
CID 7069368
(1aR,1bR,4R,4aS,7R,7aS,9aR)-4-((4-(2-fluorophenyl)piperazin-1-yl)methyl)-7,9a-dimethyloctahydro-1aH-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3(4H)-one oxalate
CID 16401011
5-[[4-(4-Fluorophenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 3728607
(3S,3aR,8aR,9aR)-3-((4-(4-fluorophenyl)piperazin-1-yl)methyl)-8a-methyl-5-methylenedecahydronaphtho[2,3-b]furan-2(3H)-one
CID 16396953
(3S,3aR,5R,8aR,9aR)-4a-hydroxy-5-methoxy-5,8a-dimethyl-3-((4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)methyl)decahydronaphtho[2,3-b]furan-2(3H)-one hydrochloride
CID 16397979
(3S,3aR,5R,8aR,9aR)-3-((4-(2-fluorophenyl)piperazin-1-yl)methyl)-4a-hydroxy-5-methoxy-5,8a-dimethyldecahydronaphtho[2,3-b]furan-2(3H)-one
CID 16398067
(3S,3aR,8aR,9aR)-5,8a-dimethyl-3-((4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)methyl)-3a,4,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one hydrochloride
CID 16398197
(3S,3aR,8aR,9aR)-3-((4-(2-fluorophenyl)piperazin-1-yl)methyl)-8a-methyl-5-methylenedecahydronaphtho[2,3-b]furan-2(3H)-one
CID 16398289
(3r,3Ar,4as,8ar,9ar)-8a-methyl-5-methylidene-3-{[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl}decahydronaphtho[2,3-b]furan-2-one
CID 137333628
(3R,3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 1403556
(3R,3aS,4S,4aR,5R,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 1403558
(3R,3aS,4R,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 1403559

Frequently Asked Questions

What is the IUPAC name of 4a-hydroxy-5-methoxy-5,8a-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of 4a-hydroxy-5-methoxy-5,8a-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 3632375) is 4a-hydroxy-5-methoxy-5,8a-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for 4a-hydroxy-5-methoxy-5,8a-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for 4a-hydroxy-5-methoxy-5,8a-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is COC1(C)CCCC2(C)CC3OC(=O)C(CN4CCN(c5cccc(C(F)(F)F)c5)CC4)C3CC21O.
What is the InChIKey of 4a-hydroxy-5-methoxy-5,8a-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is VTZRNFGNLKRMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F3N2O4/c1-24-8-5-9-25(2,35-3)26(24,34)15-20-21(23(33)36-22(20)16-24)17-31-10-12-32(13-11-31)19-7-4-6-18(14-19)27(28,29)30/h4,6-7,14,20-22,34H,5,8-13,15-17H2,1-3H3.
What are the key properties of 4a-hydroxy-5-methoxy-5,8a-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
4a-hydroxy-5-methoxy-5,8a-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 510.60 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-hydroxy-5-methoxy-5,8a-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 3632375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).