(1S,8S,8aS)-8-(methoxymethoxy)-4,4,8a-trimethyl-1-phenylsulfanyl-1,6,7,8-tetrahydronaphthalene-2,3-dione

C21H26O4S — CID 135020244

IUPAC(1S,8S,8aS)-8-(methoxymethoxy)-4,4,8a-trimethyl-1-phenylsulfanyl-1,6,7,8-tetrahydronaphthalene-2,3-dione
SMILESCOCO[C@H]1CCC=C2C(C)(C)C(=O)C(=O)[C@@H](Sc3ccccc3)[C@@]21C
InChIInChI=1S/C21H26O4S/c1-20(2)15-11-8-12-16(25-13-24-4)21(15,3)19(17(22)18(20)23)26-14-9-6-5-7-10-14/h5-7,9-11,16,19H,8,12-13H2,1-4H3/t16-,19+,21-/m0/s1
InChIKeyQCVQTRNUYBODLD-SCWSEQNSSA-N
MW374.50 g/mol
LogP4.04
Rot. Bonds5

About (1S,8S,8aS)-8-(methoxymethoxy)-4,4,8a-trimethyl-1-phenylsulfanyl-1,6,7,8-tetrahydronaphthalene-2,3-dione

(1S,8S,8aS)-8-(methoxymethoxy)-4,4,8a-trimethyl-1-phenylsulfanyl-1,6,7,8-tetrahydronaphthalene-2,3-dione (PubChem CID 135020244) has the molecular formula C21H26O4S and a molecular weight of 374.50 g/mol. Its IUPAC name is (1S,8S,8aS)-8-(methoxymethoxy)-4,4,8a-trimethyl-1-phenylsulfanyl-1,6,7,8-tetrahydronaphthalene-2,3-dione.

Molecular Properties

Compound Name(1S,8S,8aS)-8-(methoxymethoxy)-4,4,8a-trimethyl-1-phenylsulfanyl-1,6,7,8-tetrahydronaphthalene-2,3-dione
PubChem CID135020244
Molecular FormulaC21H26O4S
Molecular Weight374.50 g/mol
Exact Mass374.16
IUPAC Name(1S,8S,8aS)-8-(methoxymethoxy)-4,4,8a-trimethyl-1-phenylsulfanyl-1,6,7,8-tetrahydronaphthalene-2,3-dione
SMILESCOCO[C@H]1CCC=C2C(C)(C)C(=O)C(=O)[C@@H](Sc3ccccc3)[C@@]21C
InChIInChI=1S/C21H26O4S/c1-20(2)15-11-8-12-16(25-13-24-4)21(15,3)19(17(22)18(20)23)26-14-9-6-5-7-10-14/h5-7,9-11,16,19H,8,12-13H2,1-4H3/t16-,19+,21-/m0/s1
InChIKeyQCVQTRNUYBODLD-SCWSEQNSSA-N
XLogP4.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4'aS)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 11100024
(4'aR)-4'a-methyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 134832513
(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
(4aS,5S)-4a-methyl-5-(oxan-2-yloxy)-1-(phenylsulfanylmethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 135050509
[(1S,8aS)-8a-methyl-6-oxo-5-(phenylsulfanylmethyl)-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate
CID 22795991
[(1R)-2-methyl-6-oxo-5-(phenylsulfanylmethyl)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 70586004
(4'aR)-4'a,5,5-trimethyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 10667898

Frequently Asked Questions

What is the IUPAC name of (1S,8S,8aS)-8-(methoxymethoxy)-4,4,8a-trimethyl-1-phenylsulfanyl-1,6,7,8-tetrahydronaphthalene-2,3-dione?
The IUPAC name of (1S,8S,8aS)-8-(methoxymethoxy)-4,4,8a-trimethyl-1-phenylsulfanyl-1,6,7,8-tetrahydronaphthalene-2,3-dione (CID 135020244) is (1S,8S,8aS)-8-(methoxymethoxy)-4,4,8a-trimethyl-1-phenylsulfanyl-1,6,7,8-tetrahydronaphthalene-2,3-dione.
What is the SMILES notation for (1S,8S,8aS)-8-(methoxymethoxy)-4,4,8a-trimethyl-1-phenylsulfanyl-1,6,7,8-tetrahydronaphthalene-2,3-dione?
The canonical SMILES for (1S,8S,8aS)-8-(methoxymethoxy)-4,4,8a-trimethyl-1-phenylsulfanyl-1,6,7,8-tetrahydronaphthalene-2,3-dione is COCO[C@H]1CCC=C2C(C)(C)C(=O)C(=O)[C@@H](Sc3ccccc3)[C@@]21C.
What is the InChIKey of (1S,8S,8aS)-8-(methoxymethoxy)-4,4,8a-trimethyl-1-phenylsulfanyl-1,6,7,8-tetrahydronaphthalene-2,3-dione?
The InChIKey is QCVQTRNUYBODLD-SCWSEQNSSA-N. The full InChI is InChI=1S/C21H26O4S/c1-20(2)15-11-8-12-16(25-13-24-4)21(15,3)19(17(22)18(20)23)26-14-9-6-5-7-10-14/h5-7,9-11,16,19H,8,12-13H2,1-4H3/t16-,19+,21-/m0/s1.
What are the key properties of (1S,8S,8aS)-8-(methoxymethoxy)-4,4,8a-trimethyl-1-phenylsulfanyl-1,6,7,8-tetrahydronaphthalene-2,3-dione?
(1S,8S,8aS)-8-(methoxymethoxy)-4,4,8a-trimethyl-1-phenylsulfanyl-1,6,7,8-tetrahydronaphthalene-2,3-dione has a molecular weight of 374.50 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,8aS)-8-(methoxymethoxy)-4,4,8a-trimethyl-1-phenylsulfanyl-1,6,7,8-tetrahydronaphthalene-2,3-dione is sourced from PubChem (CID 135020244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).