(4S,5R,6S)-4-[(1S)-1-azido-2-hydroxyethyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol

C13H23N3O6 — CID 72701015

IUPAC(4S,5R,6S)-4-[(1S)-1-azido-2-hydroxyethyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol
SMILESCC1(C)O[C@@H]([C@H](CO)N=[N+]=[N-])[C@@H](O)[C@@H]([C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C13H23N3O6/c1-12(2)19-6-8(20-12)11-9(18)10(7(5-17)15-16-14)21-13(3,4)22-11/h7-11,17-18H,5-6H2,1-4H3/t7-,8+,9+,10-,11+/m0/s1
InChIKeyTWNFPBRMHWVBHG-UNQZSWDGSA-N
MW317.34 g/mol
LogP0.69
Rot. Bonds4

About (4S,5R,6S)-4-[(1S)-1-azido-2-hydroxyethyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol

(4S,5R,6S)-4-[(1S)-1-azido-2-hydroxyethyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol (PubChem CID 72701015) has the molecular formula C13H23N3O6 and a molecular weight of 317.34 g/mol. Its IUPAC name is (4S,5R,6S)-4-[(1S)-1-azido-2-hydroxyethyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol.

Molecular Properties

Compound Name(4S,5R,6S)-4-[(1S)-1-azido-2-hydroxyethyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol
PubChem CID72701015
Molecular FormulaC13H23N3O6
Molecular Weight317.34 g/mol
Exact Mass317.16
IUPAC Name(4S,5R,6S)-4-[(1S)-1-azido-2-hydroxyethyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol
SMILESCC1(C)O[C@@H]([C@H](CO)N=[N+]=[N-])[C@@H](O)[C@@H]([C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C13H23N3O6/c1-12(2)19-6-8(20-12)11-9(18)10(7(5-17)15-16-14)21-13(3,4)22-11/h7-11,17-18H,5-6H2,1-4H3/t7-,8+,9+,10-,11+/m0/s1
InChIKeyTWNFPBRMHWVBHG-UNQZSWDGSA-N
XLogP0.69
TPSA126.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 15221396
(3aS,6R,6aS)-6-[(1R)-1-azido-2-hydroxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 10243483
(3aR,5S,6aS)-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-ol
CID 70373210
(6R)-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-ol
CID 58695068
(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-ol
CID 12613921
(3aR,4S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 71166935
(2S,5R)-2,3-diazido-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydroxyoxane-2-carboxylic acid
CID 174067137
(Z,1R)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-3-en-1-ol
CID 11808745
(1R)-1-[5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 166449238
(3aR,5S,6S)-6-azido-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 172641776
(3aS,5S,6S,6aR)-6-azido-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 51664764
(3aR,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 12719632

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-4-[(1S)-1-azido-2-hydroxyethyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol?
The IUPAC name of (4S,5R,6S)-4-[(1S)-1-azido-2-hydroxyethyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol (CID 72701015) is (4S,5R,6S)-4-[(1S)-1-azido-2-hydroxyethyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol.
What is the SMILES notation for (4S,5R,6S)-4-[(1S)-1-azido-2-hydroxyethyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol?
The canonical SMILES for (4S,5R,6S)-4-[(1S)-1-azido-2-hydroxyethyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol is CC1(C)O[C@@H]([C@H](CO)N=[N+]=[N-])[C@@H](O)[C@@H]([C@H]2COC(C)(C)O2)O1.
What is the InChIKey of (4S,5R,6S)-4-[(1S)-1-azido-2-hydroxyethyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol?
The InChIKey is TWNFPBRMHWVBHG-UNQZSWDGSA-N. The full InChI is InChI=1S/C13H23N3O6/c1-12(2)19-6-8(20-12)11-9(18)10(7(5-17)15-16-14)21-13(3,4)22-11/h7-11,17-18H,5-6H2,1-4H3/t7-,8+,9+,10-,11+/m0/s1.
What are the key properties of (4S,5R,6S)-4-[(1S)-1-azido-2-hydroxyethyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol?
(4S,5R,6S)-4-[(1S)-1-azido-2-hydroxyethyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol has a molecular weight of 317.34 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-4-[(1S)-1-azido-2-hydroxyethyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-ol is sourced from PubChem (CID 72701015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).