(7'aR)-7'a-methyl-4'-(phenylmethoxymethyl)spiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one

C20H24O4 — CID 118179616

IUPAC(7'aR)-7'a-methyl-4'-(phenylmethoxymethyl)spiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
SMILESC[C@@]12CCC(=O)C(COCc3ccccc3)=C1CCC21OCCO1
InChIInChI=1S/C20H24O4/c1-19-9-8-18(21)16(14-22-13-15-5-3-2-4-6-15)17(19)7-10-20(19)23-11-12-24-20/h2-6H,7-14H2,1H3/t19-/m1/s1
InChIKeyPEHFVVOGVXLDRP-LJQANCHMSA-N
MW328.41 g/mol
LogP3.41
Rot. Bonds4

About (7'aR)-7'a-methyl-4'-(phenylmethoxymethyl)spiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one

(7'aR)-7'a-methyl-4'-(phenylmethoxymethyl)spiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one (PubChem CID 118179616) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is (7'aR)-7'a-methyl-4'-(phenylmethoxymethyl)spiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one.

Molecular Properties

Compound Name(7'aR)-7'a-methyl-4'-(phenylmethoxymethyl)spiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
PubChem CID118179616
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name(7'aR)-7'a-methyl-4'-(phenylmethoxymethyl)spiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
SMILESC[C@@]12CCC(=O)C(COCc3ccccc3)=C1CCC21OCCO1
InChIInChI=1S/C20H24O4/c1-19-9-8-18(21)16(14-22-13-15-5-3-2-4-6-15)17(19)7-10-20(19)23-11-12-24-20/h2-6H,7-14H2,1H3/t19-/m1/s1
InChIKeyPEHFVVOGVXLDRP-LJQANCHMSA-N
XLogP3.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7'aR)-7'a-methyl-4'-(phenylmethoxymethyl)spiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one?
The IUPAC name of (7'aR)-7'a-methyl-4'-(phenylmethoxymethyl)spiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one (CID 118179616) is (7'aR)-7'a-methyl-4'-(phenylmethoxymethyl)spiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one.
What is the SMILES notation for (7'aR)-7'a-methyl-4'-(phenylmethoxymethyl)spiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one?
The canonical SMILES for (7'aR)-7'a-methyl-4'-(phenylmethoxymethyl)spiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one is C[C@@]12CCC(=O)C(COCc3ccccc3)=C1CCC21OCCO1.
What is the InChIKey of (7'aR)-7'a-methyl-4'-(phenylmethoxymethyl)spiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one?
The InChIKey is PEHFVVOGVXLDRP-LJQANCHMSA-N. The full InChI is InChI=1S/C20H24O4/c1-19-9-8-18(21)16(14-22-13-15-5-3-2-4-6-15)17(19)7-10-20(19)23-11-12-24-20/h2-6H,7-14H2,1H3/t19-/m1/s1.
What are the key properties of (7'aR)-7'a-methyl-4'-(phenylmethoxymethyl)spiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one?
(7'aR)-7'a-methyl-4'-(phenylmethoxymethyl)spiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one has a molecular weight of 328.41 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7'aR)-7'a-methyl-4'-(phenylmethoxymethyl)spiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one is sourced from PubChem (CID 118179616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).