[(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

C11H21NO8S — CID 54164950

IUPAC[(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
SMILESCCC1(CC)O[C@H]2[C@H](O)[C@H](O)CO[C@@]2(COS(N)(=O)=O)O1
InChIInChI=1S/C11H21NO8S/c1-3-10(4-2)19-9-8(14)7(13)5-17-11(9,20-10)6-18-21(12,15)16/h7-9,13-14H,3-6H2,1-2H3,(H2,12,15,16)/t7-,8-,9+,11+/m1/s1
InChIKeyOQZOYTTWDVWQGV-REIXXSIJSA-N
MW327.36 g/mol
LogP-1.41
Rot. Bonds5

About [(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

[(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 (PubChem CID 54164950) has the molecular formula C11H21NO8S and a molecular weight of 327.36 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID54164950
Molecular FormulaC11H21NO8S
Molecular Weight327.36 g/mol
Exact Mass327.10
IUPAC Name[(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
SMILESCCC1(CC)O[C@H]2[C@H](O)[C@H](O)CO[C@@]2(COS(N)(=O)=O)O1
InChIInChI=1S/C11H21NO8S/c1-3-10(4-2)19-9-8(14)7(13)5-17-11(9,20-10)6-18-21(12,15)16/h7-9,13-14H,3-6H2,1-2H3,(H2,12,15,16)/t7-,8-,9+,11+/m1/s1
InChIKeyOQZOYTTWDVWQGV-REIXXSIJSA-N
XLogP-1.41
TPSA137.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 5-1.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC1(CC)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)-2,2-diethyl-6,7-dihydroxy-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl sulfamate?
The InChIKey is OQZOYTTWDVWQGV-REIXXSIJSA-N. The full InChI is InChI=1S/C11H21NO8S/c1-3-10(4-2)19-9-8(14)7(13)5-17-11(9,20-10)6-18-21(12,15)16/h7-9,13-14H,3-6H2,1-2H3,(H2,12,15,16)/t7-,8-,9+,11+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 327.36 g/mol, XLogP of -1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 54164950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).