(4'aR)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one

C20H24O3S — CID 134832513

IUPAC(4'aR)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
SMILESC[C@@]12CCC(=O)C(CSc3ccccc3)=C1CCCC21OCCO1
InChIInChI=1S/C20H24O3S/c1-19-11-9-18(21)16(14-24-15-6-3-2-4-7-15)17(19)8-5-10-20(19)22-12-13-23-20/h2-4,6-7H,5,8-14H2,1H3/t19-/m1/s1
InChIKeyBHHPUUOZNJGFIU-LJQANCHMSA-N
MW344.48 g/mol
LogP4.37
Rot. Bonds3

About (4'aR)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one

(4'aR)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one (PubChem CID 134832513) has the molecular formula C20H24O3S and a molecular weight of 344.48 g/mol. Its IUPAC name is (4'aR)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one.

Molecular Properties

Compound Name(4'aR)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
PubChem CID134832513
Molecular FormulaC20H24O3S
Molecular Weight344.48 g/mol
Exact Mass344.14
IUPAC Name(4'aR)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
SMILESC[C@@]12CCC(=O)C(CSc3ccccc3)=C1CCCC21OCCO1
InChIInChI=1S/C20H24O3S/c1-19-11-9-18(21)16(14-24-15-6-3-2-4-7-15)17(19)8-5-10-20(19)22-12-13-23-20/h2-4,6-7H,5,8-14H2,1H3/t19-/m1/s1
InChIKeyBHHPUUOZNJGFIU-LJQANCHMSA-N
XLogP4.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-(2-Phenylsulfanylethyl)-1,4-dioxaspiro[4.5]decan-8-one
CID 394586
(4'aS)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 11100024
6-(Phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one
CID 14616956
(1S,2S,4aS,5S,8aR)-5-(methoxymethoxy)-1-methyl-2-[(E)-4-phenylsulfanylbut-2-en-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
CID 134973489
(1S,8S,8aS)-8-(methoxymethoxy)-4,4,8a-trimethyl-1-phenylsulfanyl-1,6,7,8-tetrahydronaphthalene-2,3-dione
CID 135020244
(4aS,5S)-4a-methyl-5-(oxan-2-yloxy)-1-(phenylsulfanylmethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 135050509
(3'S,4'aR,8'aS)-6',7'-dimethyl-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one
CID 15448597
[5-(Benzenesulfonylmethyl)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate
CID 20340869
[7a-methyl-5-oxo-4-(phenylsulfanylmethyl)-2,3,6,7-tetrahydro-1H-inden-1-yl] acetate
CID 20340884
(7'aR)-4-tert-butyl-7'a-methyl-4'-(phenylsulfanylmethyl)spiro[1,3-dioxetane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 22795986
[(1S,8aS)-8a-methyl-6-oxo-5-(phenylsulfanylmethyl)-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate
CID 22795991
(1R,7aR)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-4-(phenylsulfanylmethyl)-2,3,6,7-tetrahydro-1H-inden-5-one
CID 22796006

Frequently Asked Questions

What is the IUPAC name of (4'aR)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one?
The IUPAC name of (4'aR)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one (CID 134832513) is (4'aR)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one.
What is the SMILES notation for (4'aR)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one?
The canonical SMILES for (4'aR)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one is C[C@@]12CCC(=O)C(CSc3ccccc3)=C1CCCC21OCCO1.
What is the InChIKey of (4'aR)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one?
The InChIKey is BHHPUUOZNJGFIU-LJQANCHMSA-N. The full InChI is InChI=1S/C20H24O3S/c1-19-11-9-18(21)16(14-24-15-6-3-2-4-7-15)17(19)8-5-10-20(19)22-12-13-23-20/h2-4,6-7H,5,8-14H2,1H3/t19-/m1/s1.
What are the key properties of (4'aR)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one?
(4'aR)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one has a molecular weight of 344.48 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aR)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one is sourced from PubChem (CID 134832513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).