2-[(3aS,4S,5S,6R,6aR)-4,5-dihydroxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetonitrile

C8H11NO4 — CID 130761651

IUPAC2-[(3aS,4S,5S,6R,6aR)-4,5-dihydroxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetonitrile
SMILESN#CC[C@@H]1[C@H](O)[C@H](O)[C@@H]2OCO[C@H]12
InChIInChI=1S/C8H11NO4/c9-2-1-4-5(10)6(11)8-7(4)12-3-13-8/h4-8,10-11H,1,3H2/t4-,5+,6+,7-,8+/m1/s1
InChIKeyMFRNCBFXDJMEHO-HNEXDWKRSA-N
MW185.18 g/mol
LogP-1.01
Rot. Bonds1

About 2-[(3aS,4S,5S,6R,6aR)-4,5-dihydroxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetonitrile

2-[(3aS,4S,5S,6R,6aR)-4,5-dihydroxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetonitrile (PubChem CID 130761651) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is 2-[(3aS,4S,5S,6R,6aR)-4,5-dihydroxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3aS,4S,5S,6R,6aR)-4,5-dihydroxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetonitrile
PubChem CID130761651
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name2-[(3aS,4S,5S,6R,6aR)-4,5-dihydroxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetonitrile
SMILESN#CC[C@@H]1[C@H](O)[C@H](O)[C@@H]2OCO[C@H]12
InChIInChI=1S/C8H11NO4/c9-2-1-4-5(10)6(11)8-7(4)12-3-13-8/h4-8,10-11H,1,3H2/t4-,5+,6+,7-,8+/m1/s1
InChIKeyMFRNCBFXDJMEHO-HNEXDWKRSA-N
XLogP-1.01
TPSA82.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3aS,4S,5S,6R,6aR)-4,5-dihydroxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetonitrile with MolForge

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Related Compounds

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CID 130476492
2-[(2R,3S)-3-(1,3-dioxolan-2-yl)-2-bicyclo[2.2.2]octanyl]acetonitrile
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2-[3,7,8-tris(cyanomethyl)-2-bicyclo[2.2.2]oct-5-enyl]acetonitrile
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2-cycloundecylacetonitrile
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CID 125034811
2-(1,3-oxathiolan-2-yl)acetonitrile
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CID 130927465
2-[3-(hydroxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]hept-5-enyl]acetonitrile
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2-(4-hydroxycyclopent-2-en-1-yl)acetonitrile
CID 14247307
2-(4-hydroxy-1,7-dioxaspiro[5.5]undecan-11-yl)acetonitrile
CID 21246036
(4aR,6S,7R,8R,8aS)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol
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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,4S,5S,6R,6aR)-4,5-dihydroxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetonitrile?
The IUPAC name of 2-[(3aS,4S,5S,6R,6aR)-4,5-dihydroxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetonitrile (CID 130761651) is 2-[(3aS,4S,5S,6R,6aR)-4,5-dihydroxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetonitrile.
What is the SMILES notation for 2-[(3aS,4S,5S,6R,6aR)-4,5-dihydroxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetonitrile?
The canonical SMILES for 2-[(3aS,4S,5S,6R,6aR)-4,5-dihydroxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetonitrile is N#CC[C@@H]1[C@H](O)[C@H](O)[C@@H]2OCO[C@H]12.
What is the InChIKey of 2-[(3aS,4S,5S,6R,6aR)-4,5-dihydroxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetonitrile?
The InChIKey is MFRNCBFXDJMEHO-HNEXDWKRSA-N. The full InChI is InChI=1S/C8H11NO4/c9-2-1-4-5(10)6(11)8-7(4)12-3-13-8/h4-8,10-11H,1,3H2/t4-,5+,6+,7-,8+/m1/s1.
What are the key properties of 2-[(3aS,4S,5S,6R,6aR)-4,5-dihydroxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetonitrile?
2-[(3aS,4S,5S,6R,6aR)-4,5-dihydroxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetonitrile has a molecular weight of 185.18 g/mol, XLogP of -1.01, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,4S,5S,6R,6aR)-4,5-dihydroxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetonitrile is sourced from PubChem (CID 130761651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).