(4aR,7S,7aS)-4a-hydroxy-5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-7-phenylmethoxy-7,7a-dihydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-one

C23H27NO6 — CID 53230760

IUPAC(4aR,7S,7aS)-4a-hydroxy-5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-7-phenylmethoxy-7,7a-dihydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-one
SMILESCOc1ccc(CN2C(=O)[C@@H](OCc3ccccc3)[C@@H]3OC(C)(C)OC[C@@]32O)cc1
InChIInChI=1S/C23H27NO6/c1-22(2)29-15-23(26)20(30-22)19(28-14-17-7-5-4-6-8-17)21(25)24(23)13-16-9-11-18(27-3)12-10-16/h4-12,19-20,26H,13-15H2,1-3H3/t19-,20-,23+/m0/s1
InChIKeyABVZWRGLEMVIHW-SXWKCWPCSA-N
MW413.47 g/mol
LogP2.46
Rot. Bonds6

About (4aR,7S,7aS)-4a-hydroxy-5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-7-phenylmethoxy-7,7a-dihydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-one

(4aR,7S,7aS)-4a-hydroxy-5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-7-phenylmethoxy-7,7a-dihydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-one (PubChem CID 53230760) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is (4aR,7S,7aS)-4a-hydroxy-5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-7-phenylmethoxy-7,7a-dihydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-one.

Molecular Properties

Compound Name(4aR,7S,7aS)-4a-hydroxy-5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-7-phenylmethoxy-7,7a-dihydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-one
PubChem CID53230760
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name(4aR,7S,7aS)-4a-hydroxy-5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-7-phenylmethoxy-7,7a-dihydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-one
SMILESCOc1ccc(CN2C(=O)[C@@H](OCc3ccccc3)[C@@H]3OC(C)(C)OC[C@@]32O)cc1
InChIInChI=1S/C23H27NO6/c1-22(2)29-15-23(26)20(30-22)19(28-14-17-7-5-4-6-8-17)21(25)24(23)13-16-9-11-18(27-3)12-10-16/h4-12,19-20,26H,13-15H2,1-3H3/t19-,20-,23+/m0/s1
InChIKeyABVZWRGLEMVIHW-SXWKCWPCSA-N
XLogP2.46
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aR,7S,7aS)-4a-hydroxy-5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-7-phenylmethoxy-7,7a-dihydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aR,7S,7aS)-4a-hydroxy-2,2-dimethyl-7-phenylmethoxy-5-(2-phenylmethoxyethyl)-7,7a-dihydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-one
CID 53230425
(3S,4S)-5-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-one
CID 24767024
(3R,4S)-1-(4-methoxyphenyl)-4-[(4S,5S)-5-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one
CID 10462050
(5S)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-5-phenylmethoxy-6-prop-2-enylpiperidin-2-one
CID 141068643
(3R)-1-[(4-methoxyphenyl)methyl]-4,4-bis(2-phenylethyl)-3-phenylmethoxyazetidin-2-one
CID 139090897
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
(4S,5S)-1-benzyl-5-hydroxy-5-methyl-4-phenylmethoxypyrrolidin-2-one
CID 134918254
(1R,3S,4R,6R)-5-[(4-methoxyphenyl)methoxy]-2,4,6-tris(phenylmethoxy)cyclohexane-1,3-diol
CID 11071884
(3R,4R,5R)-1-benzyl-5-hydroxy-3,4-bis(phenylmethoxy)-5-(trifluoromethyl)pyrrolidin-2-one
CID 139095353
(4S,5R)-1-benzyl-5-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one
CID 134850809
(3R,4S,5S)-6-[bis[(4-methoxyphenyl)methoxy]methylidene]-3,4,5-tris(phenylmethoxy)oxan-2-one
CID 70907910
(4R,5R)-4-(2-chloroethyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(phenylmethoxymethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 87426933

Frequently Asked Questions

What is the IUPAC name of (4aR,7S,7aS)-4a-hydroxy-5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-7-phenylmethoxy-7,7a-dihydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-one?
The IUPAC name of (4aR,7S,7aS)-4a-hydroxy-5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-7-phenylmethoxy-7,7a-dihydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-one (CID 53230760) is (4aR,7S,7aS)-4a-hydroxy-5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-7-phenylmethoxy-7,7a-dihydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-one.
What is the SMILES notation for (4aR,7S,7aS)-4a-hydroxy-5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-7-phenylmethoxy-7,7a-dihydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-one?
The canonical SMILES for (4aR,7S,7aS)-4a-hydroxy-5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-7-phenylmethoxy-7,7a-dihydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-one is COc1ccc(CN2C(=O)[C@@H](OCc3ccccc3)[C@@H]3OC(C)(C)OC[C@@]32O)cc1.
What is the InChIKey of (4aR,7S,7aS)-4a-hydroxy-5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-7-phenylmethoxy-7,7a-dihydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-one?
The InChIKey is ABVZWRGLEMVIHW-SXWKCWPCSA-N. The full InChI is InChI=1S/C23H27NO6/c1-22(2)29-15-23(26)20(30-22)19(28-14-17-7-5-4-6-8-17)21(25)24(23)13-16-9-11-18(27-3)12-10-16/h4-12,19-20,26H,13-15H2,1-3H3/t19-,20-,23+/m0/s1.
What are the key properties of (4aR,7S,7aS)-4a-hydroxy-5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-7-phenylmethoxy-7,7a-dihydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-one?
(4aR,7S,7aS)-4a-hydroxy-5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-7-phenylmethoxy-7,7a-dihydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-one has a molecular weight of 413.47 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7S,7aS)-4a-hydroxy-5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-7-phenylmethoxy-7,7a-dihydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-one is sourced from PubChem (CID 53230760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).