[(1R,2S,3R,4R,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] N-(3,5-dimethylphenyl)carbamate

C15H19NO6 — CID 66762718

IUPAC[(1R,2S,3R,4R,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] N-(3,5-dimethylphenyl)carbamate
SMILESCc1cc(C)cc(NC(=O)O[C@H]2[C@H](O)[C@@H](O)[C@@H]3OC[C@H]2O3)c1
InChIInChI=1S/C15H19NO6/c1-7-3-8(2)5-9(4-7)16-15(19)22-13-10-6-20-14(21-10)12(18)11(13)17/h3-5,10-14,17-18H,6H2,1-2H3,(H,16,19)/t10-,11-,12-,13-,14-/m1/s1
InChIKeyQMZWAFJMSATBMO-DHGKCCLASA-N
MW309.32 g/mol
LogP0.70
Rot. Bonds2

About [(1R,2S,3R,4R,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] N-(3,5-dimethylphenyl)carbamate

[(1R,2S,3R,4R,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] N-(3,5-dimethylphenyl)carbamate (PubChem CID 66762718) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is [(1R,2S,3R,4R,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] N-(3,5-dimethylphenyl)carbamate.

Molecular Properties

Compound Name[(1R,2S,3R,4R,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] N-(3,5-dimethylphenyl)carbamate
PubChem CID66762718
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Name[(1R,2S,3R,4R,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] N-(3,5-dimethylphenyl)carbamate
SMILESCc1cc(C)cc(NC(=O)O[C@H]2[C@H](O)[C@@H](O)[C@@H]3OC[C@H]2O3)c1
InChIInChI=1S/C15H19NO6/c1-7-3-8(2)5-9(4-7)16-15(19)22-13-10-6-20-14(21-10)12(18)11(13)17/h3-5,10-14,17-18H,6H2,1-2H3,(H,16,19)/t10-,11-,12-,13-,14-/m1/s1
InChIKeyQMZWAFJMSATBMO-DHGKCCLASA-N
XLogP0.70
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] N-(3,5-dimethylphenyl)carbamate?
The IUPAC name of [(1R,2S,3R,4R,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] N-(3,5-dimethylphenyl)carbamate (CID 66762718) is [(1R,2S,3R,4R,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] N-(3,5-dimethylphenyl)carbamate.
What is the SMILES notation for [(1R,2S,3R,4R,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] N-(3,5-dimethylphenyl)carbamate?
The canonical SMILES for [(1R,2S,3R,4R,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] N-(3,5-dimethylphenyl)carbamate is Cc1cc(C)cc(NC(=O)O[C@H]2[C@H](O)[C@@H](O)[C@@H]3OC[C@H]2O3)c1.
What is the InChIKey of [(1R,2S,3R,4R,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] N-(3,5-dimethylphenyl)carbamate?
The InChIKey is QMZWAFJMSATBMO-DHGKCCLASA-N. The full InChI is InChI=1S/C15H19NO6/c1-7-3-8(2)5-9(4-7)16-15(19)22-13-10-6-20-14(21-10)12(18)11(13)17/h3-5,10-14,17-18H,6H2,1-2H3,(H,16,19)/t10-,11-,12-,13-,14-/m1/s1.
What are the key properties of [(1R,2S,3R,4R,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] N-(3,5-dimethylphenyl)carbamate?
[(1R,2S,3R,4R,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] N-(3,5-dimethylphenyl)carbamate has a molecular weight of 309.32 g/mol, XLogP of 0.70, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4R,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] N-(3,5-dimethylphenyl)carbamate is sourced from PubChem (CID 66762718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).