3-[(dicyclohexylamino)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C27H43NO3 — CID 4689000

IUPAC3-[(dicyclohexylamino)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCC1CCC=C2CC3OC(=O)C(CN(C4CCCCC4)C4CCCCC4)C3C(O)C21C
InChIInChI=1S/C27H43NO3/c1-18-10-9-11-19-16-23-24(25(29)27(18,19)2)22(26(30)31-23)17-28(20-12-5-3-6-13-20)21-14-7-4-8-15-21/h11,18,20-25,29H,3-10,12-17H2,1-2H3
InChIKeyYBHOUNAYHPIIIV-UHFFFAOYSA-N
MW429.65 g/mol
LogP5.24
Rot. Bonds4

About 3-[(dicyclohexylamino)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

3-[(dicyclohexylamino)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 4689000) has the molecular formula C27H43NO3 and a molecular weight of 429.65 g/mol. Its IUPAC name is 3-[(dicyclohexylamino)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name3-[(dicyclohexylamino)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID4689000
Molecular FormulaC27H43NO3
Molecular Weight429.65 g/mol
Exact Mass429.32
IUPAC Name3-[(dicyclohexylamino)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCC1CCC=C2CC3OC(=O)C(CN(C4CCCCC4)C4CCCCC4)C3C(O)C21C
InChIInChI=1S/C27H43NO3/c1-18-10-9-11-19-16-23-24(25(29)27(18,19)2)22(26(30)31-23)17-28(20-12-5-3-6-13-20)21-14-7-4-8-15-21/h11,18,20-25,29H,3-10,12-17H2,1-2H3
InChIKeyYBHOUNAYHPIIIV-UHFFFAOYSA-N
XLogP5.24
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.65
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(dicyclohexylamino)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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Launch Full Analysis

Related Compounds

(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
(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
(3aS,4S,4aR,5R,9aR)-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 154809209
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,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
[(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
(3S,3aR,4S,4aR,5S,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163077681
(3aS,4S,4aR,5S,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 131664902
(3aS,4S,4aR,5S,9aR)-3-[[4-(4-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 131665214
(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

Frequently Asked Questions

What is the IUPAC name of 3-[(dicyclohexylamino)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of 3-[(dicyclohexylamino)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 4689000) is 3-[(dicyclohexylamino)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 3-[(dicyclohexylamino)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for 3-[(dicyclohexylamino)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is CC1CCC=C2CC3OC(=O)C(CN(C4CCCCC4)C4CCCCC4)C3C(O)C21C.
What is the InChIKey of 3-[(dicyclohexylamino)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is YBHOUNAYHPIIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43NO3/c1-18-10-9-11-19-16-23-24(25(29)27(18,19)2)22(26(30)31-23)17-28(20-12-5-3-6-13-20)21-14-7-4-8-15-21/h11,18,20-25,29H,3-10,12-17H2,1-2H3.
What are the key properties of 3-[(dicyclohexylamino)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
3-[(dicyclohexylamino)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 429.65 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dicyclohexylamino)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 4689000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).