(4S,5R,8R)-5-amino-9-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,6,7,8-tetrahydroxy-8-(hydroxymethyl)-2-oxabicyclo[3.3.1]nonan-3-one

C14H23NO9 — CID 135026978

IUPAC(4S,5R,8R)-5-amino-9-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,6,7,8-tetrahydroxy-8-(hydroxymethyl)-2-oxabicyclo[3.3.1]nonan-3-one
SMILESCC1(C)OCC(C2C3OC(=O)[C@@H](O)[C@]2(N)C(O)C(O)[C@]3(O)CO)O1
InChIInChI=1S/C14H23NO9/c1-12(2)22-3-5(24-12)6-10-13(21,4-16)7(17)8(18)14(6,15)9(19)11(20)23-10/h5-10,16-19,21H,3-4,15H2,1-2H3/t5?,6?,7?,8?,9-,10?,13-,14-/m1/s1
InChIKeyVLBPEZOAKMLDMO-SYRJILSRSA-N
MW349.34 g/mol
LogP-3.80
Rot. Bonds2

About (4S,5R,8R)-5-amino-9-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,6,7,8-tetrahydroxy-8-(hydroxymethyl)-2-oxabicyclo[3.3.1]nonan-3-one

(4S,5R,8R)-5-amino-9-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,6,7,8-tetrahydroxy-8-(hydroxymethyl)-2-oxabicyclo[3.3.1]nonan-3-one (PubChem CID 135026978) has the molecular formula C14H23NO9 and a molecular weight of 349.34 g/mol. Its IUPAC name is (4S,5R,8R)-5-amino-9-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,6,7,8-tetrahydroxy-8-(hydroxymethyl)-2-oxabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name(4S,5R,8R)-5-amino-9-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,6,7,8-tetrahydroxy-8-(hydroxymethyl)-2-oxabicyclo[3.3.1]nonan-3-one
PubChem CID135026978
Molecular FormulaC14H23NO9
Molecular Weight349.34 g/mol
Exact Mass349.14
IUPAC Name(4S,5R,8R)-5-amino-9-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,6,7,8-tetrahydroxy-8-(hydroxymethyl)-2-oxabicyclo[3.3.1]nonan-3-one
SMILESCC1(C)OCC(C2C3OC(=O)[C@@H](O)[C@]2(N)C(O)C(O)[C@]3(O)CO)O1
InChIInChI=1S/C14H23NO9/c1-12(2)22-3-5(24-12)6-10-13(21,4-16)7(17)8(18)14(6,15)9(19)11(20)23-10/h5-10,16-19,21H,3-4,15H2,1-2H3/t5?,6?,7?,8?,9-,10?,13-,14-/m1/s1
InChIKeyVLBPEZOAKMLDMO-SYRJILSRSA-N
XLogP-3.80
TPSA171.93 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.34
LogP ≤ 5-3.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (4S,5R,8R)-5-amino-9-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,6,7,8-tetrahydroxy-8-(hydroxymethyl)-2-oxabicyclo[3.3.1]nonan-3-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

(5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolan-2-one
CID 71204937
(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxyoxolan-2-one
CID 59875119
(3R,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxyoxolan-2-one
CID 71146583
(4S,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxyoxolan-2-one
CID 45039607
2,2,2-trichloro-N-[(1S,3S,5R,6S,7R,8S,9S,10S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,8,9,10-tetrahydroxy-9-(hydroxymethyl)-2,4-dioxatricyclo[3.3.1.13,7]decan-7-yl]acetamide
CID 101419235
[(3aR,5S,6R,6aR)-6-amino-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methanol
CID 134975146
(3aR,4R,7R,7aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 14466796
[(2R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methanol
CID 131201511
(6S,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 90733947
(3aS,6R,6aR)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 7107167
(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione
CID 51575377
7-hydroxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 537482

Frequently Asked Questions

What is the IUPAC name of (4S,5R,8R)-5-amino-9-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,6,7,8-tetrahydroxy-8-(hydroxymethyl)-2-oxabicyclo[3.3.1]nonan-3-one?
The IUPAC name of (4S,5R,8R)-5-amino-9-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,6,7,8-tetrahydroxy-8-(hydroxymethyl)-2-oxabicyclo[3.3.1]nonan-3-one (CID 135026978) is (4S,5R,8R)-5-amino-9-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,6,7,8-tetrahydroxy-8-(hydroxymethyl)-2-oxabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for (4S,5R,8R)-5-amino-9-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,6,7,8-tetrahydroxy-8-(hydroxymethyl)-2-oxabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for (4S,5R,8R)-5-amino-9-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,6,7,8-tetrahydroxy-8-(hydroxymethyl)-2-oxabicyclo[3.3.1]nonan-3-one is CC1(C)OCC(C2C3OC(=O)[C@@H](O)[C@]2(N)C(O)C(O)[C@]3(O)CO)O1.
What is the InChIKey of (4S,5R,8R)-5-amino-9-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,6,7,8-tetrahydroxy-8-(hydroxymethyl)-2-oxabicyclo[3.3.1]nonan-3-one?
The InChIKey is VLBPEZOAKMLDMO-SYRJILSRSA-N. The full InChI is InChI=1S/C14H23NO9/c1-12(2)22-3-5(24-12)6-10-13(21,4-16)7(17)8(18)14(6,15)9(19)11(20)23-10/h5-10,16-19,21H,3-4,15H2,1-2H3/t5?,6?,7?,8?,9-,10?,13-,14-/m1/s1.
What are the key properties of (4S,5R,8R)-5-amino-9-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,6,7,8-tetrahydroxy-8-(hydroxymethyl)-2-oxabicyclo[3.3.1]nonan-3-one?
(4S,5R,8R)-5-amino-9-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,6,7,8-tetrahydroxy-8-(hydroxymethyl)-2-oxabicyclo[3.3.1]nonan-3-one has a molecular weight of 349.34 g/mol, XLogP of -3.80, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,8R)-5-amino-9-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,6,7,8-tetrahydroxy-8-(hydroxymethyl)-2-oxabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 135026978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).