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

C20H24O3S — CID 10617444

IUPAC(4'aR)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one
SMILESC[C@]12CCC(=O)C(CSc3ccccc3)=C1CCC1(C2)OCCO1
InChIInChI=1S/C20H24O3S/c1-19-9-8-18(21)16(13-24-15-5-3-2-4-6-15)17(19)7-10-20(14-19)22-11-12-23-20/h2-6H,7-14H2,1H3/t19-/m1/s1
InChIKeyIWDZHLOTPHAZRA-LJQANCHMSA-N
MW344.48 g/mol
LogP4.37
Rot. Bonds3

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

(4'aR)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one (PubChem CID 10617444) 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-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one.

Molecular Properties

Compound Name(4'aR)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one
PubChem CID10617444
Molecular FormulaC20H24O3S
Molecular Weight344.48 g/mol
Exact Mass344.14
IUPAC Name(4'aR)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one
SMILESC[C@]12CCC(=O)C(CSc3ccccc3)=C1CCC1(C2)OCCO1
InChIInChI=1S/C20H24O3S/c1-19-9-8-18(21)16(13-24-15-5-3-2-4-6-15)17(19)7-10-20(14-19)22-11-12-23-20/h2-6H,7-14H2,1H3/t19-/m1/s1
InChIKeyIWDZHLOTPHAZRA-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
9-[2,2-Bis(phenylsulfanyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 394588
9-[2-(Benzenesulfinyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 394593
(4'aS)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 11100024
7-[2-(Benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 86052393
4,4-Dimethyl-1-(2-methyl-1,3-dioxolan-2-YL)-2-(phenylsulfonyl)-6-hepten-3-one
CID 117069625
(4'aR)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 134832513
(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
methyl 2-[(2R,4aR,5R)-4a,8-dimethyl-7-oxo-5-phenylsulfanyl-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoate
CID 15929897
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10885319
[(1S,8aS)-8a-methyl-6-oxo-5-(phenylsulfanylmethyl)-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate
CID 22795991

Frequently Asked Questions

What is the IUPAC name of (4'aR)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one?
The IUPAC name of (4'aR)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one (CID 10617444) is (4'aR)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one.
What is the SMILES notation for (4'aR)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one?
The canonical SMILES for (4'aR)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one is C[C@]12CCC(=O)C(CSc3ccccc3)=C1CCC1(C2)OCCO1.
What is the InChIKey of (4'aR)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one?
The InChIKey is IWDZHLOTPHAZRA-LJQANCHMSA-N. The full InChI is InChI=1S/C20H24O3S/c1-19-9-8-18(21)16(13-24-15-5-3-2-4-6-15)17(19)7-10-20(14-19)22-11-12-23-20/h2-6H,7-14H2,1H3/t19-/m1/s1.
What are the key properties of (4'aR)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one?
(4'aR)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,6'-4,5,7,8-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-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one is sourced from PubChem (CID 10617444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).