[(5S)-5-[(5R)-5-amino-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;N'-[(5R)-4-[(4S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl]oxamide

C26H47N3O12 — CID 157439015

IUPAC[(5S)-5-[(5R)-5-amino-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;N'-[(5R)-4-[(4S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl]oxamide
SMILESCC1(C)OC[C@@H](N)C([C@@H]2OC(C)(C)OC2CO)O1.CC1(C)OC[C@@H](NC(=O)C(N)=O)C([C@@H]2OC(C)(C)OC2CO)O1
InChIInChI=1S/C14H24N2O7.C12H23NO5/c1-13(2)20-6-7(16-12(19)11(15)18)9(22-13)10-8(5-17)21-14(3,4)23-10;1-11(2)15-6-7(13)9(17-11)10-8(5-14)16-12(3,4)18-10/h7-10,17H,5-6H2,1-4H3,(H2,15,18)(H,16,19);7-10,14H,5-6,13H2,1-4H3/t2*7-,8?,9?,10-/m11/s1
InChIKeyBRLFCENZDQZFLC-PJMAKACJSA-N
MW593.67 g/mol
LogP-1.40
Rot. Bonds5

About [(5S)-5-[(5R)-5-amino-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;N'-[(5R)-4-[(4S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl]oxamide

[(5S)-5-[(5R)-5-amino-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;N'-[(5R)-4-[(4S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl]oxamide (PubChem CID 157439015) has the molecular formula C26H47N3O12 and a molecular weight of 593.67 g/mol. Its IUPAC name is [(5S)-5-[(5R)-5-amino-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;N'-[(5R)-4-[(4S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl]oxamide.

Molecular Properties

Compound Name[(5S)-5-[(5R)-5-amino-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;N'-[(5R)-4-[(4S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl]oxamide
PubChem CID157439015
Molecular FormulaC26H47N3O12
Molecular Weight593.67 g/mol
Exact Mass593.32
IUPAC Name[(5S)-5-[(5R)-5-amino-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;N'-[(5R)-4-[(4S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl]oxamide
SMILESCC1(C)OC[C@@H](N)C([C@@H]2OC(C)(C)OC2CO)O1.CC1(C)OC[C@@H](NC(=O)C(N)=O)C([C@@H]2OC(C)(C)OC2CO)O1
InChIInChI=1S/C14H24N2O7.C12H23NO5/c1-13(2)20-6-7(16-12(19)11(15)18)9(22-13)10-8(5-17)21-14(3,4)23-10;1-11(2)15-6-7(13)9(17-11)10-8(5-14)16-12(3,4)18-10/h7-10,17H,5-6H2,1-4H3,(H2,15,18)(H,16,19);7-10,14H,5-6,13H2,1-4H3/t2*7-,8?,9?,10-/m11/s1
InChIKeyBRLFCENZDQZFLC-PJMAKACJSA-N
XLogP-1.40
TPSA212.51 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.67
LogP ≤ 5-1.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(5S)-5-[(5R)-5-amino-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;N'-[(5R)-4-[(4S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl]oxamide with MolForge

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Related Compounds

[(3aR,4R,7S,7aR)-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamic acid
CID 174220042
[4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methylcarbamic acid
CID 69005124
[(4R,5S)-2,2-dimethyl-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]methanol
CID 22887044
N-[[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine
CID 14055190
[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 785244
N-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-methylpropanediamide
CID 58241317
[(1R,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methanol
CID 101334742
[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;thiohydroxylamine
CID 144515048
(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-4-yl)methanol
CID 130148389
N,N'-bis[[(4R,5S)-5-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dioctylpropanediamide
CID 11262915
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] carbamate
CID 101174255
methyl 2-[(3aR,4R,6R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
CID 10868575

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[(5R)-5-amino-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;N'-[(5R)-4-[(4S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl]oxamide?
The IUPAC name of [(5S)-5-[(5R)-5-amino-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;N'-[(5R)-4-[(4S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl]oxamide (CID 157439015) is [(5S)-5-[(5R)-5-amino-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;N'-[(5R)-4-[(4S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl]oxamide.
What is the SMILES notation for [(5S)-5-[(5R)-5-amino-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;N'-[(5R)-4-[(4S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl]oxamide?
The canonical SMILES for [(5S)-5-[(5R)-5-amino-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;N'-[(5R)-4-[(4S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl]oxamide is CC1(C)OC[C@@H](N)C([C@@H]2OC(C)(C)OC2CO)O1.CC1(C)OC[C@@H](NC(=O)C(N)=O)C([C@@H]2OC(C)(C)OC2CO)O1.
What is the InChIKey of [(5S)-5-[(5R)-5-amino-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;N'-[(5R)-4-[(4S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl]oxamide?
The InChIKey is BRLFCENZDQZFLC-PJMAKACJSA-N. The full InChI is InChI=1S/C14H24N2O7.C12H23NO5/c1-13(2)20-6-7(16-12(19)11(15)18)9(22-13)10-8(5-17)21-14(3,4)23-10;1-11(2)15-6-7(13)9(17-11)10-8(5-14)16-12(3,4)18-10/h7-10,17H,5-6H2,1-4H3,(H2,15,18)(H,16,19);7-10,14H,5-6,13H2,1-4H3/t2*7-,8?,9?,10-/m11/s1.
What are the key properties of [(5S)-5-[(5R)-5-amino-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;N'-[(5R)-4-[(4S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl]oxamide?
[(5S)-5-[(5R)-5-amino-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;N'-[(5R)-4-[(4S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl]oxamide has a molecular weight of 593.67 g/mol, XLogP of -1.40, 5 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-[(5R)-5-amino-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;N'-[(5R)-4-[(4S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl]oxamide is sourced from PubChem (CID 157439015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).