(1S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-4-(1-phenylsulfanylbutyl)-2,3,6,7-tetrahydro-1H-inden-5-one

C24H34O2S — CID 11047332

IUPAC(1S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-4-(1-phenylsulfanylbutyl)-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCCCC(Sc1ccccc1)C1=C2CC[C@H](OC(C)(C)C)[C@@]2(C)CCC1=O
InChIInChI=1S/C24H34O2S/c1-6-10-20(27-17-11-8-7-9-12-17)22-18-13-14-21(26-23(2,3)4)24(18,5)16-15-19(22)25/h7-9,11-12,20-21H,6,10,13-16H2,1-5H3/t20?,21-,24-/m0/s1
InChIKeyLZNDHZGXZUPFGJ-AVJWOPLCSA-N
MW386.60 g/mol
LogP6.59
Rot. Bonds6

About (1S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-4-(1-phenylsulfanylbutyl)-2,3,6,7-tetrahydro-1H-inden-5-one

(1S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-4-(1-phenylsulfanylbutyl)-2,3,6,7-tetrahydro-1H-inden-5-one (PubChem CID 11047332) has the molecular formula C24H34O2S and a molecular weight of 386.60 g/mol. Its IUPAC name is (1S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-4-(1-phenylsulfanylbutyl)-2,3,6,7-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name(1S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-4-(1-phenylsulfanylbutyl)-2,3,6,7-tetrahydro-1H-inden-5-one
PubChem CID11047332
Molecular FormulaC24H34O2S
Molecular Weight386.60 g/mol
Exact Mass386.23
IUPAC Name(1S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-4-(1-phenylsulfanylbutyl)-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCCCC(Sc1ccccc1)C1=C2CC[C@H](OC(C)(C)C)[C@@]2(C)CCC1=O
InChIInChI=1S/C24H34O2S/c1-6-10-20(27-17-11-8-7-9-12-17)22-18-13-14-21(26-23(2,3)4)24(18,5)16-15-19(22)25/h7-9,11-12,20-21H,6,10,13-16H2,1-5H3/t20?,21-,24-/m0/s1
InChIKeyLZNDHZGXZUPFGJ-AVJWOPLCSA-N
XLogP6.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.60
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

Ethyl 4-(1-methyl-2-oxocyclopentyl)-4-phenylsulfanylbutanoate
CID 10980154
[4-(benzenesulfonylmethyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] acetate
CID 20340863
1-hydroxy-7a-methyl-4-(phenylsulfanylmethyl)-2,3,6,7-tetrahydro-1H-inden-5-one
CID 20340877
4-(benzenesulfonylmethyl)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 20340880
[7a-methyl-5-oxo-4-(phenylsulfanylmethyl)-2,3,6,7-tetrahydro-1H-inden-1-yl] acetate
CID 20340884
[4-(Benzenesulfonylmethyl)-7-methyl-5-oxo-1,2,3,6,7,7a-hexahydroinden-1-yl] acetate
CID 21408112
(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,7aS)-7a-methyl-4-(2-methylsulfonyl-2-phenylethyl)-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] acetate
CID 22795989
[(1S,8aS)-8a-methyl-6-oxo-5-(phenylsulfanylmethyl)-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate
CID 22795991
(1R,7aR)-4-(benzenesulfinylmethyl)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
CID 22796004
(1R,7aR)-4-(benzenesulfonylmethyl)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
CID 22796005
(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 (1S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-4-(1-phenylsulfanylbutyl)-2,3,6,7-tetrahydro-1H-inden-5-one?
The IUPAC name of (1S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-4-(1-phenylsulfanylbutyl)-2,3,6,7-tetrahydro-1H-inden-5-one (CID 11047332) is (1S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-4-(1-phenylsulfanylbutyl)-2,3,6,7-tetrahydro-1H-inden-5-one.
What is the SMILES notation for (1S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-4-(1-phenylsulfanylbutyl)-2,3,6,7-tetrahydro-1H-inden-5-one?
The canonical SMILES for (1S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-4-(1-phenylsulfanylbutyl)-2,3,6,7-tetrahydro-1H-inden-5-one is CCCC(Sc1ccccc1)C1=C2CC[C@H](OC(C)(C)C)[C@@]2(C)CCC1=O.
What is the InChIKey of (1S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-4-(1-phenylsulfanylbutyl)-2,3,6,7-tetrahydro-1H-inden-5-one?
The InChIKey is LZNDHZGXZUPFGJ-AVJWOPLCSA-N. The full InChI is InChI=1S/C24H34O2S/c1-6-10-20(27-17-11-8-7-9-12-17)22-18-13-14-21(26-23(2,3)4)24(18,5)16-15-19(22)25/h7-9,11-12,20-21H,6,10,13-16H2,1-5H3/t20?,21-,24-/m0/s1.
What are the key properties of (1S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-4-(1-phenylsulfanylbutyl)-2,3,6,7-tetrahydro-1H-inden-5-one?
(1S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-4-(1-phenylsulfanylbutyl)-2,3,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 386.60 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-4-(1-phenylsulfanylbutyl)-2,3,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 11047332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).