(4'R,4'aS,8'aS)-4'-phenylspiro[1,3-dioxolane-2,6'-4,4a,5,7,8,8a-hexahydronaphthalene]-1'-one

C18H20O3 — CID 155936760

IUPAC(4'R,4'aS,8'aS)-4'-phenylspiro[1,3-dioxolane-2,6'-4,4a,5,7,8,8a-hexahydronaphthalene]-1'-one
SMILESO=C1C=C[C@@H](c2ccccc2)[C@@H]2CC3(CC[C@H]12)OCCO3
InChIInChI=1S/C18H20O3/c19-17-7-6-14(13-4-2-1-3-5-13)16-12-18(9-8-15(16)17)20-10-11-21-18/h1-7,14-16H,8-12H2/t14-,15-,16-/m0/s1
InChIKeyVFSLAOOLNJEIIQ-JYJNAYRXSA-N
MW284.35 g/mol
LogP3.07
Rot. Bonds1

About (4'R,4'aS,8'aS)-4'-phenylspiro[1,3-dioxolane-2,6'-4,4a,5,7,8,8a-hexahydronaphthalene]-1'-one

(4'R,4'aS,8'aS)-4'-phenylspiro[1,3-dioxolane-2,6'-4,4a,5,7,8,8a-hexahydronaphthalene]-1'-one (PubChem CID 155936760) has the molecular formula C18H20O3 and a molecular weight of 284.35 g/mol. Its IUPAC name is (4'R,4'aS,8'aS)-4'-phenylspiro[1,3-dioxolane-2,6'-4,4a,5,7,8,8a-hexahydronaphthalene]-1'-one.

Molecular Properties

Compound Name(4'R,4'aS,8'aS)-4'-phenylspiro[1,3-dioxolane-2,6'-4,4a,5,7,8,8a-hexahydronaphthalene]-1'-one
PubChem CID155936760
Molecular FormulaC18H20O3
Molecular Weight284.35 g/mol
Exact Mass284.14
IUPAC Name(4'R,4'aS,8'aS)-4'-phenylspiro[1,3-dioxolane-2,6'-4,4a,5,7,8,8a-hexahydronaphthalene]-1'-one
SMILESO=C1C=C[C@@H](c2ccccc2)[C@@H]2CC3(CC[C@H]12)OCCO3
InChIInChI=1S/C18H20O3/c19-17-7-6-14(13-4-2-1-3-5-13)16-12-18(9-8-15(16)17)20-10-11-21-18/h1-7,14-16H,8-12H2/t14-,15-,16-/m0/s1
InChIKeyVFSLAOOLNJEIIQ-JYJNAYRXSA-N
XLogP3.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4'R,4'aS,8'aS)-4'-phenylspiro[1,3-dioxolane-2,6'-4,4a,5,7,8,8a-hexahydronaphthalene]-1'-one?
The IUPAC name of (4'R,4'aS,8'aS)-4'-phenylspiro[1,3-dioxolane-2,6'-4,4a,5,7,8,8a-hexahydronaphthalene]-1'-one (CID 155936760) is (4'R,4'aS,8'aS)-4'-phenylspiro[1,3-dioxolane-2,6'-4,4a,5,7,8,8a-hexahydronaphthalene]-1'-one.
What is the SMILES notation for (4'R,4'aS,8'aS)-4'-phenylspiro[1,3-dioxolane-2,6'-4,4a,5,7,8,8a-hexahydronaphthalene]-1'-one?
The canonical SMILES for (4'R,4'aS,8'aS)-4'-phenylspiro[1,3-dioxolane-2,6'-4,4a,5,7,8,8a-hexahydronaphthalene]-1'-one is O=C1C=C[C@@H](c2ccccc2)[C@@H]2CC3(CC[C@H]12)OCCO3.
What is the InChIKey of (4'R,4'aS,8'aS)-4'-phenylspiro[1,3-dioxolane-2,6'-4,4a,5,7,8,8a-hexahydronaphthalene]-1'-one?
The InChIKey is VFSLAOOLNJEIIQ-JYJNAYRXSA-N. The full InChI is InChI=1S/C18H20O3/c19-17-7-6-14(13-4-2-1-3-5-13)16-12-18(9-8-15(16)17)20-10-11-21-18/h1-7,14-16H,8-12H2/t14-,15-,16-/m0/s1.
What are the key properties of (4'R,4'aS,8'aS)-4'-phenylspiro[1,3-dioxolane-2,6'-4,4a,5,7,8,8a-hexahydronaphthalene]-1'-one?
(4'R,4'aS,8'aS)-4'-phenylspiro[1,3-dioxolane-2,6'-4,4a,5,7,8,8a-hexahydronaphthalene]-1'-one has a molecular weight of 284.35 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,4'aS,8'aS)-4'-phenylspiro[1,3-dioxolane-2,6'-4,4a,5,7,8,8a-hexahydronaphthalene]-1'-one is sourced from PubChem (CID 155936760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).