(3aR,5S,6S,6aR)-6-phenylmethoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-carbaldehyde

C18H22O5 — CID 15928486

IUPAC(3aR,5S,6S,6aR)-6-phenylmethoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-carbaldehyde
SMILESO=C[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C18H22O5/c19-11-14-15(20-12-13-7-3-1-4-8-13)16-17(21-14)23-18(22-16)9-5-2-6-10-18/h1,3-4,7-8,11,14-17H,2,5-6,9-10,12H2/t14-,15+,16-,17-/m1/s1
InChIKeyFBCZEQIVPCIZMC-YYIAUSFCSA-N
MW318.37 g/mol
LogP2.57
Rot. Bonds4

About (3aR,5S,6S,6aR)-6-phenylmethoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-carbaldehyde

(3aR,5S,6S,6aR)-6-phenylmethoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-carbaldehyde (PubChem CID 15928486) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is (3aR,5S,6S,6aR)-6-phenylmethoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-carbaldehyde.

Molecular Properties

Compound Name(3aR,5S,6S,6aR)-6-phenylmethoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-carbaldehyde
PubChem CID15928486
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name(3aR,5S,6S,6aR)-6-phenylmethoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-carbaldehyde
SMILESO=C[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C18H22O5/c19-11-14-15(20-12-13-7-3-1-4-8-13)16-17(21-14)23-18(22-16)9-5-2-6-10-18/h1,3-4,7-8,11,14-17H,2,5-6,9-10,12H2/t14-,15+,16-,17-/m1/s1
InChIKeyFBCZEQIVPCIZMC-YYIAUSFCSA-N
XLogP2.57
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,6aR)-6-phenylmethoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-carbaldehyde?
The IUPAC name of (3aR,5S,6S,6aR)-6-phenylmethoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-carbaldehyde (CID 15928486) is (3aR,5S,6S,6aR)-6-phenylmethoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-carbaldehyde.
What is the SMILES notation for (3aR,5S,6S,6aR)-6-phenylmethoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-carbaldehyde?
The canonical SMILES for (3aR,5S,6S,6aR)-6-phenylmethoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-carbaldehyde is O=C[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1OCc1ccccc1.
What is the InChIKey of (3aR,5S,6S,6aR)-6-phenylmethoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-carbaldehyde?
The InChIKey is FBCZEQIVPCIZMC-YYIAUSFCSA-N. The full InChI is InChI=1S/C18H22O5/c19-11-14-15(20-12-13-7-3-1-4-8-13)16-17(21-14)23-18(22-16)9-5-2-6-10-18/h1,3-4,7-8,11,14-17H,2,5-6,9-10,12H2/t14-,15+,16-,17-/m1/s1.
What are the key properties of (3aR,5S,6S,6aR)-6-phenylmethoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-carbaldehyde?
(3aR,5S,6S,6aR)-6-phenylmethoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-carbaldehyde has a molecular weight of 318.37 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,6aR)-6-phenylmethoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-carbaldehyde is sourced from PubChem (CID 15928486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).