(2'R,3'aS,6'aR)-2'-(5-phenylmethoxypentyl)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-one

C22H30O4 — CID 22852714

IUPAC(2'R,3'aS,6'aR)-2'-(5-phenylmethoxypentyl)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-one
SMILESO=C1[C@H](CCCCCOCc2ccccc2)C[C@H]2CC3(C[C@@H]12)OCCO3
InChIInChI=1S/C22H30O4/c23-21-18(13-19-14-22(15-20(19)21)25-11-12-26-22)9-5-2-6-10-24-16-17-7-3-1-4-8-17/h1,3-4,7-8,18-20H,2,5-6,9-16H2/t18-,19+,20-/m1/s1
InChIKeyORHOFJSDYOVKLP-HSALFYBXSA-N
MW358.48 g/mol
LogP4.12
Rot. Bonds8

About (2'R,3'aS,6'aR)-2'-(5-phenylmethoxypentyl)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-one

(2'R,3'aS,6'aR)-2'-(5-phenylmethoxypentyl)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-one (PubChem CID 22852714) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is (2'R,3'aS,6'aR)-2'-(5-phenylmethoxypentyl)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-one.

Molecular Properties

Compound Name(2'R,3'aS,6'aR)-2'-(5-phenylmethoxypentyl)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-one
PubChem CID22852714
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name(2'R,3'aS,6'aR)-2'-(5-phenylmethoxypentyl)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-one
SMILESO=C1[C@H](CCCCCOCc2ccccc2)C[C@H]2CC3(C[C@@H]12)OCCO3
InChIInChI=1S/C22H30O4/c23-21-18(13-19-14-22(15-20(19)21)25-11-12-26-22)9-5-2-6-10-24-16-17-7-3-1-4-8-17/h1,3-4,7-8,18-20H,2,5-6,9-16H2/t18-,19+,20-/m1/s1
InChIKeyORHOFJSDYOVKLP-HSALFYBXSA-N
XLogP4.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2'R,3'aS,6'aR)-2'-(5-phenylmethoxypentyl)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2'R,3'aS,6'aR)-2'-(5-phenylmethoxypentyl)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-one?
The IUPAC name of (2'R,3'aS,6'aR)-2'-(5-phenylmethoxypentyl)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-one (CID 22852714) is (2'R,3'aS,6'aR)-2'-(5-phenylmethoxypentyl)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-one.
What is the SMILES notation for (2'R,3'aS,6'aR)-2'-(5-phenylmethoxypentyl)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-one?
The canonical SMILES for (2'R,3'aS,6'aR)-2'-(5-phenylmethoxypentyl)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-one is O=C1[C@H](CCCCCOCc2ccccc2)C[C@H]2CC3(C[C@@H]12)OCCO3.
What is the InChIKey of (2'R,3'aS,6'aR)-2'-(5-phenylmethoxypentyl)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-one?
The InChIKey is ORHOFJSDYOVKLP-HSALFYBXSA-N. The full InChI is InChI=1S/C22H30O4/c23-21-18(13-19-14-22(15-20(19)21)25-11-12-26-22)9-5-2-6-10-24-16-17-7-3-1-4-8-17/h1,3-4,7-8,18-20H,2,5-6,9-16H2/t18-,19+,20-/m1/s1.
What are the key properties of (2'R,3'aS,6'aR)-2'-(5-phenylmethoxypentyl)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-one?
(2'R,3'aS,6'aR)-2'-(5-phenylmethoxypentyl)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-one has a molecular weight of 358.48 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3'aS,6'aR)-2'-(5-phenylmethoxypentyl)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-one is sourced from PubChem (CID 22852714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).