(3aS,5S,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-hydroxyspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-carbonitrile

C19H27NO6 — CID 9497066

IUPAC(3aS,5S,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-hydroxyspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-carbonitrile
SMILESN#C[C@]1(O)[C@H]2OC3(CCCCC3)O[C@@H]2O[C@H]1[C@@H]1COC2(CCCCC2)O1
InChIInChI=1S/C19H27NO6/c20-12-19(21)14(13-11-22-17(24-13)7-3-1-4-8-17)23-16-15(19)25-18(26-16)9-5-2-6-10-18/h13-16,21H,1-11H2/t13-,14-,15-,16-,19+/m0/s1
InChIKeyGXERAMMWUSMKKN-SIBFUHKCSA-N
MW365.43 g/mol
LogP2.12
Rot. Bonds1

About (3aS,5S,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-hydroxyspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-carbonitrile

(3aS,5S,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-hydroxyspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-carbonitrile (PubChem CID 9497066) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is (3aS,5S,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-hydroxyspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-carbonitrile.

Molecular Properties

Compound Name(3aS,5S,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-hydroxyspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-carbonitrile
PubChem CID9497066
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Name(3aS,5S,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-hydroxyspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-carbonitrile
SMILESN#C[C@]1(O)[C@H]2OC3(CCCCC3)O[C@@H]2O[C@H]1[C@@H]1COC2(CCCCC2)O1
InChIInChI=1S/C19H27NO6/c20-12-19(21)14(13-11-22-17(24-13)7-3-1-4-8-17)23-16-15(19)25-18(26-16)9-5-2-6-10-18/h13-16,21H,1-11H2/t13-,14-,15-,16-,19+/m0/s1
InChIKeyGXERAMMWUSMKKN-SIBFUHKCSA-N
XLogP2.12
TPSA90.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

Analyze (3aS,5S,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-hydroxyspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-hydroxyspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-carbonitrile?
The IUPAC name of (3aS,5S,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-hydroxyspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-carbonitrile (CID 9497066) is (3aS,5S,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-hydroxyspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-carbonitrile.
What is the SMILES notation for (3aS,5S,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-hydroxyspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-carbonitrile?
The canonical SMILES for (3aS,5S,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-hydroxyspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-carbonitrile is N#C[C@]1(O)[C@H]2OC3(CCCCC3)O[C@@H]2O[C@H]1[C@@H]1COC2(CCCCC2)O1.
What is the InChIKey of (3aS,5S,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-hydroxyspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-carbonitrile?
The InChIKey is GXERAMMWUSMKKN-SIBFUHKCSA-N. The full InChI is InChI=1S/C19H27NO6/c20-12-19(21)14(13-11-22-17(24-13)7-3-1-4-8-17)23-16-15(19)25-18(26-16)9-5-2-6-10-18/h13-16,21H,1-11H2/t13-,14-,15-,16-,19+/m0/s1.
What are the key properties of (3aS,5S,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-hydroxyspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-carbonitrile?
(3aS,5S,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-hydroxyspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-carbonitrile has a molecular weight of 365.43 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-hydroxyspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-carbonitrile is sourced from PubChem (CID 9497066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).