(7-hydroxy-4-methoxy-2,2-dimethyl-6-propan-2-yloxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C26H39NO9 — CID 118203160

IUPAC(7-hydroxy-4-methoxy-2,2-dimethyl-6-propan-2-yloxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOC1C(OC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)C(OC(C)C)C(O)C2OC(C)(C)OC21
InChIInChI=1S/C26H39NO9/c1-14(2)17(27-25(30)32-13-16-11-9-8-10-12-16)24(29)34-22-19(33-15(3)4)18(28)20-23(21(22)31-7)36-26(5,6)35-20/h8-12,14-15,17-23,28H,13H2,1-7H3,(H,27,30)/t17-,18?,19?,20?,21?,22?,23?/m0/s1
InChIKeySUWBWFFMRPTDAP-KISQMMJJSA-N
MW509.60 g/mol
LogP2.55
Rot. Bonds9

About (7-hydroxy-4-methoxy-2,2-dimethyl-6-propan-2-yloxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

(7-hydroxy-4-methoxy-2,2-dimethyl-6-propan-2-yloxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 118203160) has the molecular formula C26H39NO9 and a molecular weight of 509.60 g/mol. Its IUPAC name is (7-hydroxy-4-methoxy-2,2-dimethyl-6-propan-2-yloxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name(7-hydroxy-4-methoxy-2,2-dimethyl-6-propan-2-yloxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID118203160
Molecular FormulaC26H39NO9
Molecular Weight509.60 g/mol
Exact Mass509.26
IUPAC Name(7-hydroxy-4-methoxy-2,2-dimethyl-6-propan-2-yloxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOC1C(OC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)C(OC(C)C)C(O)C2OC(C)(C)OC21
InChIInChI=1S/C26H39NO9/c1-14(2)17(27-25(30)32-13-16-11-9-8-10-12-16)24(29)34-22-19(33-15(3)4)18(28)20-23(21(22)31-7)36-26(5,6)35-20/h8-12,14-15,17-23,28H,13H2,1-7H3,(H,27,30)/t17-,18?,19?,20?,21?,22?,23?/m0/s1
InChIKeySUWBWFFMRPTDAP-KISQMMJJSA-N
XLogP2.55
TPSA121.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (7-hydroxy-4-methoxy-2,2-dimethyl-6-propan-2-yloxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
[3-(2,2-dimethylpropanoyloxymethoxy)-2,4,5-trihydroxy-6-methoxycyclohexyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 118203275
[1-[2,2-dimethyl-5-[1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-phenylethyl]-1,3-dioxolan-4-yl]-2-phenylethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22864439
[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-phenylethyl]-1,3-dioxolan-4-yl]-2-phenylethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 54310583
ethyl 3-hydroxy-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 20759893
benzyl N-[(1S)-2-amino-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]carbamate
CID 13388547
benzyl N-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-1-hydroxy-3-methylbutan-2-yl]carbamate
CID 10133932
(2,3,4,5,6-pentachlorophenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22790965
phenacyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3882664
benzyl N-[(1R,2S)-1-[(3aS,6R,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1,3-dihydroxypropan-2-yl]carbamate
CID 102173031
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
benzyl N-[(3aR,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate
CID 126627105

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-4-methoxy-2,2-dimethyl-6-propan-2-yloxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of (7-hydroxy-4-methoxy-2,2-dimethyl-6-propan-2-yloxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 118203160) is (7-hydroxy-4-methoxy-2,2-dimethyl-6-propan-2-yloxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for (7-hydroxy-4-methoxy-2,2-dimethyl-6-propan-2-yloxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for (7-hydroxy-4-methoxy-2,2-dimethyl-6-propan-2-yloxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is COC1C(OC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)C(OC(C)C)C(O)C2OC(C)(C)OC21.
What is the InChIKey of (7-hydroxy-4-methoxy-2,2-dimethyl-6-propan-2-yloxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is SUWBWFFMRPTDAP-KISQMMJJSA-N. The full InChI is InChI=1S/C26H39NO9/c1-14(2)17(27-25(30)32-13-16-11-9-8-10-12-16)24(29)34-22-19(33-15(3)4)18(28)20-23(21(22)31-7)36-26(5,6)35-20/h8-12,14-15,17-23,28H,13H2,1-7H3,(H,27,30)/t17-,18?,19?,20?,21?,22?,23?/m0/s1.
What are the key properties of (7-hydroxy-4-methoxy-2,2-dimethyl-6-propan-2-yloxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
(7-hydroxy-4-methoxy-2,2-dimethyl-6-propan-2-yloxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 509.60 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-4-methoxy-2,2-dimethyl-6-propan-2-yloxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 118203160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).