[(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl sulfamate

C9H17NO8S — CID 10626041

IUPAC[(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl sulfamate
SMILESCC1(C)O[C@H]2[C@H](O)[C@H](O)CO[C@@]2(COS(N)(=O)=O)O1
InChIInChI=1S/C9H17NO8S/c1-8(2)17-7-6(12)5(11)3-15-9(7,18-8)4-16-19(10,13)14/h5-7,11-12H,3-4H2,1-2H3,(H2,10,13,14)/t5-,6-,7+,9+/m1/s1
InChIKeyCKFVNUZYZFRVCR-JAKMQLQISA-N
MW299.30 g/mol
LogP-2.19
Rot. Bonds3

About [(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl sulfamate

[(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl sulfamate (PubChem CID 10626041) has the molecular formula C9H17NO8S and a molecular weight of 299.30 g/mol. Its IUPAC name is [(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl sulfamate.

Molecular Properties

Compound Name[(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl sulfamate
PubChem CID10626041
Molecular FormulaC9H17NO8S
Molecular Weight299.30 g/mol
Exact Mass299.07
IUPAC Name[(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl sulfamate
SMILESCC1(C)O[C@H]2[C@H](O)[C@H](O)CO[C@@]2(COS(N)(=O)=O)O1
InChIInChI=1S/C9H17NO8S/c1-8(2)17-7-6(12)5(11)3-15-9(7,18-8)4-16-19(10,13)14/h5-7,11-12H,3-4H2,1-2H3,(H2,10,13,14)/t5-,6-,7+,9+/m1/s1
InChIKeyCKFVNUZYZFRVCR-JAKMQLQISA-N
XLogP-2.19
TPSA137.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 5-2.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl sulfamate with MolForge

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Related Compounds

[(3aS,6R,7R,7aS)-2,2-diethyl-6,7-dihydroxy-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl sulfamate
CID 54164950
[(6R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
CID 16757856
[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate;zinc
CID 87438940
[(6S,11S)-11-(hydroxymethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
CID 171035489
[11-(hydroxymethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
CID 74603316
ethane;(4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methyl sulfamate
CID 142923351
[(1S,2S,6R,9S)-4,4,11,11-tetramethyl-3,5,8,10,12-pentaoxa-4-silatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate
CID 10713205
(11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecan-9-yl)methyl sulfamate
CID 5331
[(1R,2S,6S,9R,11S)-11-ethoxy-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
CID 10498387
tert-butyl (NE)-N-[(1S,2S,4S,6R,9S)-11,11-dimethyl-9-(sulfamoyloxymethyl)-3,5,8,10,12-pentaoxa-4λ4-thiatricyclo[7.3.0.02,6]dodecan-4-ylidene]carbamate
CID 10623153
[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate;1,3,7-trimethylpurine-2,6-dione
CID 11720743
(3aS,6R,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
CID 11095402

Frequently Asked Questions

What is the IUPAC name of [(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl sulfamate?
The IUPAC name of [(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl sulfamate (CID 10626041) is [(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl sulfamate.
What is the SMILES notation for [(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl sulfamate?
The canonical SMILES for [(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl sulfamate is CC1(C)O[C@H]2[C@H](O)[C@H](O)CO[C@@]2(COS(N)(=O)=O)O1.
What is the InChIKey of [(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl sulfamate?
The InChIKey is CKFVNUZYZFRVCR-JAKMQLQISA-N. The full InChI is InChI=1S/C9H17NO8S/c1-8(2)17-7-6(12)5(11)3-15-9(7,18-8)4-16-19(10,13)14/h5-7,11-12H,3-4H2,1-2H3,(H2,10,13,14)/t5-,6-,7+,9+/m1/s1.
What are the key properties of [(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl sulfamate?
[(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl sulfamate has a molecular weight of 299.30 g/mol, XLogP of -2.19, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl sulfamate is sourced from PubChem (CID 10626041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).