[(3S,3aR,6R,6aR)-6-carbamoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate

C9H13NO6 — CID 118973915

IUPAC[(3S,3aR,6R,6aR)-6-carbamoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
SMILESCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(N)=O
InChIInChI=1S/C9H13NO6/c1-4(11)15-5-2-13-8-6(16-9(10)12)3-14-7(5)8/h5-8H,2-3H2,1H3,(H2,10,12)/t5-,6+,7+,8+/m0/s1
InChIKeyUOYCJLGIHWPJRR-LXGUWJNJSA-N
MW231.20 g/mol
LogP-0.82
Rot. Bonds2

About [(3S,3aR,6R,6aR)-6-carbamoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate

[(3S,3aR,6R,6aR)-6-carbamoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate (PubChem CID 118973915) has the molecular formula C9H13NO6 and a molecular weight of 231.20 g/mol. Its IUPAC name is [(3S,3aR,6R,6aR)-6-carbamoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aR)-6-carbamoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
PubChem CID118973915
Molecular FormulaC9H13NO6
Molecular Weight231.20 g/mol
Exact Mass231.07
IUPAC Name[(3S,3aR,6R,6aR)-6-carbamoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
SMILESCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(N)=O
InChIInChI=1S/C9H13NO6/c1-4(11)15-5-2-13-8-6(16-9(10)12)3-14-7(5)8/h5-8H,2-3H2,1H3,(H2,10,12)/t5-,6+,7+,8+/m0/s1
InChIKeyUOYCJLGIHWPJRR-LXGUWJNJSA-N
XLogP-0.82
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S,3aR,6R,6aR)-6-carbamoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate with MolForge

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Related Compounds

[(3R,3aR,6S,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (Z)-3-aminobut-2-enoate
CID 70442744
[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 11183884
[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 22862650
[(4S,5R)-4-[(4R,5S)-5-acetyloxy-1,3-dioxan-4-yl]-1,3-dioxan-5-yl] acetate
CID 121015837
[(3R,3aR,6S,6aS)-6-(trifluoromethylsulfonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 101489532
[(3R,3aR,6R,6aR)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-chloro-4-oxobutanoate
CID 144610416
[(3S,3aR,6S,6aR)-6-carboxyoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] hydrogen carbonate
CID 118173855
[(1S,2R,6R,9S,10S)-4,4,12,12-tetramethyl-3,5,7,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-9-yl] acetate
CID 101127716
[(3S,4S,5R,6R)-5-acetyloxy-4,6-dihydroxyoxan-3-yl] acetate
CID 91848771
[(3R,4S,5R)-5-acetyloxy-4,6-dihydroxyoxan-3-yl] acetate
CID 91847015
(6-carbonochloridoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) carbonochloridate
CID 12894109
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aR)-6-carbamoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate?
The IUPAC name of [(3S,3aR,6R,6aR)-6-carbamoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate (CID 118973915) is [(3S,3aR,6R,6aR)-6-carbamoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate.
What is the SMILES notation for [(3S,3aR,6R,6aR)-6-carbamoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate?
The canonical SMILES for [(3S,3aR,6R,6aR)-6-carbamoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate is CC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(N)=O.
What is the InChIKey of [(3S,3aR,6R,6aR)-6-carbamoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate?
The InChIKey is UOYCJLGIHWPJRR-LXGUWJNJSA-N. The full InChI is InChI=1S/C9H13NO6/c1-4(11)15-5-2-13-8-6(16-9(10)12)3-14-7(5)8/h5-8H,2-3H2,1H3,(H2,10,12)/t5-,6+,7+,8+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aR)-6-carbamoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate?
[(3S,3aR,6R,6aR)-6-carbamoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate has a molecular weight of 231.20 g/mol, XLogP of -0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aR)-6-carbamoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate is sourced from PubChem (CID 118973915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).