(3aR,5S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-methylidenespiro[3a,6a-dihydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]

C19H28O5 — CID 101250828

IUPAC(3aR,5S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-methylidenespiro[3a,6a-dihydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
SMILESC=C1[C@H]2OC3(CCCCC3)O[C@H]2O[C@@H]1[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C19H28O5/c1-13-15(14-12-20-18(22-14)8-4-2-5-9-18)21-17-16(13)23-19(24-17)10-6-3-7-11-19/h14-17H,1-12H2/t14-,15+,16-,17-/m1/s1
InChIKeyMGLILGIFCLNIOW-YYIAUSFCSA-N
MW336.43 g/mol
LogP3.42
Rot. Bonds1

About (3aR,5S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-methylidenespiro[3a,6a-dihydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]

(3aR,5S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-methylidenespiro[3a,6a-dihydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] (PubChem CID 101250828) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is (3aR,5S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-methylidenespiro[3a,6a-dihydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane].

Molecular Properties

Compound Name(3aR,5S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-methylidenespiro[3a,6a-dihydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
PubChem CID101250828
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name(3aR,5S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-methylidenespiro[3a,6a-dihydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
SMILESC=C1[C@H]2OC3(CCCCC3)O[C@H]2O[C@@H]1[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C19H28O5/c1-13-15(14-12-20-18(22-14)8-4-2-5-9-18)21-17-16(13)23-19(24-17)10-6-3-7-11-19/h14-17H,1-12H2/t14-,15+,16-,17-/m1/s1
InChIKeyMGLILGIFCLNIOW-YYIAUSFCSA-N
XLogP3.42
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,5S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-methylidenespiro[3a,6a-dihydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-methylidenespiro[3a,6a-dihydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]?
The IUPAC name of (3aR,5S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-methylidenespiro[3a,6a-dihydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] (CID 101250828) is (3aR,5S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-methylidenespiro[3a,6a-dihydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane].
What is the SMILES notation for (3aR,5S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-methylidenespiro[3a,6a-dihydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]?
The canonical SMILES for (3aR,5S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-methylidenespiro[3a,6a-dihydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] is C=C1[C@H]2OC3(CCCCC3)O[C@H]2O[C@@H]1[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of (3aR,5S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-methylidenespiro[3a,6a-dihydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]?
The InChIKey is MGLILGIFCLNIOW-YYIAUSFCSA-N. The full InChI is InChI=1S/C19H28O5/c1-13-15(14-12-20-18(22-14)8-4-2-5-9-18)21-17-16(13)23-19(24-17)10-6-3-7-11-19/h14-17H,1-12H2/t14-,15+,16-,17-/m1/s1.
What are the key properties of (3aR,5S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-methylidenespiro[3a,6a-dihydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]?
(3aR,5S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-methylidenespiro[3a,6a-dihydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] has a molecular weight of 336.43 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-methylidenespiro[3a,6a-dihydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] is sourced from PubChem (CID 101250828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).